2,8-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-4-carboxamide

• ChemBase编号: 378158
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: Cc1cc(C(=O)NC2CCc3c(C2)cn[nH]3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O/c1-11-4-3-5-15-16(8-12(2)21-18(11)15)19(24)22-14-6-7-17-13(9-14)10-20-23-17/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,20,23)(H,22,24)
• InChIKey: MVPWRIUWTKJCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.315579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4713242
• LogD (pH = 7.4): 2.4755895
• Log P: 2.4756446
• 摩尔折射率: 94.2544 cm^3
• 极化性: 36.350933 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2