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

• ChemBase编号: 791518
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1[nH]c2c(c1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CCCCC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H24N4O3/c1-27-12-7-8-16-14(9-12)15(10-19(25)22-16)20(26)21-11-18-13-5-3-2-4-6-17(13)23-24-18/h7-9,15H,2-6,10-11H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: AXAFWAQBXJDNJI-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}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Log P: 1.769471
• 摩尔折射率: 103.5004 cm^3
• 极化性: 38.471546 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.545328
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.769358
• LogD (pH = 7.4): 1.7694694

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3