1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 610968
• 分子式: C23H29N7O2S
• 平均质量: 467.58706
• 单一同位素质量: 467.2103442
• SMILES: c12c(nn(c1CCN(C(=O)C(n1nc(cc1C)C)C)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1)C)C
• InChI: InChI=1S/C23H29N7O2S/c1-14-10-15(2)30(26-14)16(3)23(32)28-8-6-19-18(13-28)21(27-29(19)12-17-4-5-17)22(31)25-11-20-24-7-9-33-20/h7,9-10,16-17H,4-6,8,11-13H2,1-3H3,(H,25,31)
• InChIKey: DJKGQTVJFIEWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99734044
• LogD (pH = 7.4): 0.9998597
• Log P: 0.99989206
• 摩尔折射率: 148.4033 cm^3
• 极化性: 47.274124 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.53
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7