7-methoxy-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 527929
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O2/c1-22-18-6-4-3-5-17(18)19(21-22)20(24)23-11-9-14-7-8-16(25-2)13-15(14)10-12-23/h7-8,13H,3-6,9-12H2,1-2H3
• InChIKey: USURCJQXVUVVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.196645
• LogD (pH = 7.4): 3.1966481
• Log P: 3.1966481
• 摩尔折射率: 110.1153 cm^3
• 极化性: 36.966484 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2