N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 701684
• 分子式: C25H31N7O2S
• 平均质量: 493.62434
• 单一同位素质量: 493.22599427
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc3c1CCCC3)C)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1n(C)nc2c1CCCC2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C25H31N7O2S/c1-15-21(35-14-26-15)10-12-32-20-9-11-31(13-18(20)22(29-32)24(33)27-16-7-8-16)25(34)23-17-5-3-4-6-19(17)28-30(23)2/h14,16H,3-13H2,1-2H3,(H,27,33)
• InChIKey: KQHQPDKRIBSIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6888477
• LogD (pH = 7.4): 1.690241
• Log P: 1.6902589
• 摩尔折射率: 157.4589 cm^3
• 极化性: 49.785988 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -7.3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6