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

• ChemBase编号: 641974
• 分子式: C22H25N5O2S2
• 平均质量: 455.5962
• 单一同位素质量: 455.14496707
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1)Cc1cccs1
• InChI: InChI=1S/C22H25N5O2S2/c1-14-19(31-13-23-14)7-9-27-18-6-8-26(20(28)11-16-3-2-10-30-16)12-17(18)21(25-27)22(29)24-15-4-5-15/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,24,29)
• InChIKey: CRPKZUFWXLKQQY-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-(thiophen-2-yl)acetyl]-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-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(2-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9079374
• LogD (pH = 7.4): 1.9092573
• Log P: 1.9092742
• 摩尔折射率: 132.5609 cm^3
• 极化性: 45.43711 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7