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

• ChemBase编号: 567796
• 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)NCc1c(c(OC)ccc1)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCc3c(C2)cccc3)cccc1OC
• InChI: InChI=1S/C27H32N4O3/c1-30-23-12-11-21(28-16-19-9-6-10-24(33-2)26(19)34-3)15-22(23)25(29-30)27(32)31-14-13-18-7-4-5-8-20(18)17-31/h4-10,21,28H,11-17H2,1-3H3
• InChIKey: MNFRZYHVXQYSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-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-[(2,3-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,3-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): 0.46689555
• LogD (pH = 7.4): 2.0471382
• Log P: 3.4137688
• 摩尔折射率: 144.5377 cm^3
• 极化性: 50.600174 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: -5.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4