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

• ChemBase编号: 531982
• 分子式: C25H28ClN5O2S
• 平均质量: 498.04012
• 单一同位素质量: 497.16522384
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(Cl)cccc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1)CCc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN5O2S/c1-16-22(34-15-27-16)11-13-31-21-10-12-30(23(32)9-6-17-4-2-3-5-20(17)26)14-19(21)24(29-31)25(33)28-18-7-8-18/h2-5,15,18H,6-14H2,1H3,(H,28,33)
• InChIKey: HKLRDMYFEPWSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-chlorophenyl)propanoyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(2-chlorophenyl)propanoyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(2-chlorophenyl)propanoyl]-N-cyclopropyl-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: 14.105471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0436692
• LogD (pH = 7.4): 3.0449893
• Log P: 3.0450063
• 摩尔折射率: 145.0768 cm^3
• 极化性: 50.466427 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -7.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8