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

• ChemBase编号: 830832
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)OC)OC)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H34N4O4/c1-31-23-10-9-21(29-16-18-13-24(34-2)27(36-4)25(14-18)35-3)15-22(23)26(30-31)28(33)32-12-11-19-7-5-6-8-20(19)17-32/h5-8,13-14,21,29H,9-12,15-17H2,1-4H3
• InChIKey: UFVISDRXEDGYHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17508699
• LogD (pH = 7.4): 1.5697201
• Log P: 3.2560976
• 摩尔折射率: 151.0009 cm^3
• 极化性: 53.12398 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.87
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4