N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 858564
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(c(cc1)OC)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(CCNC2CCc3c(C2)c(nn3C)C(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C28H34N4O3/c1-31-24-10-9-22(29-14-12-19-8-11-25(34-2)26(16-19)35-3)17-23(24)27(30-31)28(33)32-15-13-20-6-4-5-7-21(20)18-32/h4-8,11,16,22,29H,9-10,12-15,17-18H2,1-3H3
• InChIKey: SEBRKVVSIYFHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49598178
• LogD (pH = 7.4): 1.3499683
• Log P: 3.70243
• 摩尔折射率: 149.2927 cm^3
• 极化性: 52.36683 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.0
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5