5-(5-chloro-2-fluorobenzoyl)-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: 417316
• 分子式: C23H23ClFN5O2S
• 平均质量: 487.9774232
• 单一同位素质量: 487.1245019
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(ccc(c1)Cl)F)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)F
• InChI: InChI=1S/C23H23ClFN5O2S/c1-28(10-16-12-33-13-26-16)23(32)21-18-11-29(22(31)17-8-15(24)4-5-19(17)25)7-6-20(18)30(27-21)9-14-2-3-14/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3
• InChIKey: FYLZODNFYNVEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-fluorobenzoyl)-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-(5-chloro-2-fluorobenzoyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(5-chloro-2-fluorobenzoyl)-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): 2.83052
• LogD (pH = 7.4): 2.8306623
• Log P: 2.830664
• 摩尔折射率: 136.5051 cm^3
• 极化性: 46.493248 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: 2.64
• LOG S: -5.71
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6