1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 664500
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3CC2)c2c(F)cccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O2/c18-12-4-2-1-3-10(12)14-11-9-22(8-5-13(11)20-21-14)16(24)17(6-7-17)15(19)23/h1-4H,5-9H2,(H2,19,23)(H,20,21)
• InChIKey: HZDPGWZHWPXAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.328135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0732138
• LogD (pH = 7.4): 1.0732464
• Log P: 1.0732472
• 摩尔折射率: 86.277 cm^3
• 极化性: 33.456776 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.2
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3