6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846308
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n[nH]c2c1CCCCC2)C)C(=O)N
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C17H23N5O2/c1-22(9-11-7-8-13(16(18)23)17(24)19-11)10-15-12-5-3-2-4-6-14(12)20-21-15/h7-8H,2-6,9-10H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: UPBIXSCKYHZHNE-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}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.168015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25269395
• LogD (pH = 7.4): 0.41089195
• Log P: 0.4321172
• 摩尔折射率: 94.9239 cm^3
• 极化性: 34.778217 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.09
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 5