N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 626395
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H24N4O2/c24-18(14-10-12-6-4-5-8-15(12)21-19(14)25)20-11-17-13-7-2-1-3-9-16(13)22-23-17/h10H,1-9,11H2,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: VAQADOSDKLWEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7405688
• LogD (pH = 7.4): 1.7405765
• Log P: 1.7406831
• 摩尔折射率: 98.1549 cm^3
• 极化性: 36.201447 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3