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

• ChemBase编号: 340018
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(OC)cccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-29-23-12-11-21(27-16-19-8-5-6-10-24(19)32-2)15-22(23)25(28-29)26(31)30-14-13-18-7-3-4-9-20(18)17-30/h3-10,21,27H,11-17H2,1-2H3
• InChIKey: WXKKIMYKVHQKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-methoxybenzyl)-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): 0.5676859
• LogD (pH = 7.4): 2.0868886
• Log P: 3.57144
• 摩尔折射率: 138.0745 cm^3
• 极化性: 48.082424 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4