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

• ChemBase编号: 857884
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C23H25N5O2S/c1-26(12-18-14-31-15-24-18)23(30)21-19-13-27(22(29)17-5-3-2-4-6-17)10-9-20(19)28(25-21)11-16-7-8-16/h2-6,14-16H,7-13H2,1H3
• InChIKey: NSPLMVNPCYCBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-1-(cyclopropylmethyl)-N-methyl-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): 2.0837731
• LogD (pH = 7.4): 2.0839155
• Log P: 2.0839174
• 摩尔折射率: 131.4839 cm^3
• 极化性: 44.83869 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: 1.68
• LOG S: -4.4
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6