2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 640679
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O/c1-26-22-11-10-20(27-13-6-2-3-7-14-27)16-21(22)23(25-26)24(29)28-15-12-18-8-4-5-9-19(18)17-28/h4-5,8-9,20H,2-3,6-7,10-17H2,1H3
• InChIKey: SDEHVRGLHFEDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(1-azepanyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4180792
• LogD (pH = 7.4): 1.941603
• Log P: 3.682621
• 摩尔折射率: 129.0364 cm^3
• 极化性: 44.45296 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2