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

• ChemBase编号: 376915
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CC=C(CC1)c1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(=CC1)c1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H32N4O/c1-31-27-12-11-25(32-16-13-23(14-17-32)21-7-3-2-4-8-21)19-26(27)28(30-31)29(34)33-18-15-22-9-5-6-10-24(22)20-33/h2-10,13,25H,11-12,14-20H2,1H3
• InChIKey: QQWBGXCLUMXGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-methyl-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-methyl-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-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): 1.8271979
• LogD (pH = 7.4): 3.5987718
• Log P: 4.5479364
• 摩尔折射率: 149.775 cm^3
• 极化性: 52.055515 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -6.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3