1-(cyclopropylmethyl)-N-methyl-5-(2-methylbenzoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 660497
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(C)cccc1)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1C)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C24H27N5O2S/c1-16-5-3-4-6-19(16)23(30)28-10-9-21-20(13-28)22(26-29(21)11-17-7-8-17)24(31)27(2)12-18-14-32-15-25-18/h3-6,14-15,17H,7-13H2,1-2H3
• InChIKey: VZPPBDBRCFILCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5971944
• LogD (pH = 7.4): 2.597337
• Log P: 2.5973387
• 摩尔折射率: 136.5251 cm^3
• 极化性: 46.59965 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6