5-(3-chloro-4-fluorobenzoyl)-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 412588
• 分子式: C24H23ClFN5O2
• 平均质量: 467.9231232
• 单一同位素质量: 467.1524309
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)F)Cl)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc(c(c1)Cl)F)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C24H23ClFN5O2/c25-19-11-16(6-7-20(19)26)24(33)30-10-8-21-18(14-30)22(29-31(21)13-15-4-5-15)23(32)28-12-17-3-1-2-9-27-17/h1-3,6-7,9,11,15H,4-5,8,10,12-14H2,(H,28,32)
• InChIKey: YSXYQNXSAGETLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7125533
• LogD (pH = 7.4): 2.7302914
• Log P: 2.7305226
• 摩尔折射率: 134.2431 cm^3
• 极化性: 45.93186 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.65
• LOG S: -7.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6