6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide

• ChemBase编号: 843346
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1[nH]c2c(c1CNc1ncc(C(=O)N)cc1)CCCCC2
• Canonical SMILES: NC(=O)c1ccc(nc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N5O/c16-15(21)10-6-7-14(17-8-10)18-9-13-11-4-2-1-3-5-12(11)19-20-13/h6-8H,1-5,9H2,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: LJGITPGUEIVCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide
• IUPAC传统名: 6-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)pyridine-3-carboxamide
• 别名: 6-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.148303
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3252944
• LogD (pH = 7.4): 1.4427539
• Log P: 1.4444948
• 摩尔折射率: 83.3793 cm^3
• 极化性: 29.980034 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.59
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4