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

• ChemBase编号: 480292
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(cc1)OC)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C27H32N4O3/c1-30-23-10-9-21(28-16-18-8-11-24(33-2)25(14-18)34-3)15-22(23)26(29-30)27(32)31-13-12-19-6-4-5-7-20(19)17-31/h4-8,11,14,21,28H,9-10,12-13,15-17H2,1-3H3
• InChIKey: OTJZXGARJMKDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(3,4-dimethoxybenzyl)-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): 0.29534143
• LogD (pH = 7.4): 1.5993824
• Log P: 3.4137688
• 摩尔折射率: 144.5377 cm^3
• 极化性: 50.599937 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4