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

• ChemBase编号: 778037
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)29-13-11-24-19-8-9-21-20(14-19)22(25-26(21)3)23(28)27-12-10-17-6-4-5-7-18(17)15-27/h4-7,16,19,24H,8-15H2,1-3H3
• InChIKey: GOHQMWUHNUPAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(propan-2-yloxy)ethyl]-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-isopropoxyethyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-isopropoxyethyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34716624
• LogD (pH = 7.4): 1.0532169
• Log P: 2.7310457
• 摩尔折射率: 127.2096 cm^3
• 极化性: 44.030262 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5