1-(3,4-dimethylphenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 622764
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: n1(c2c(cn1)C(NCc1c3c(cncc3)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc2c1CCCC2NCc1cccc2c1ccnc2
• InChI: InChI=1S/C25H26N4/c1-17-9-10-21(13-18(17)2)29-25-8-4-7-24(23(25)16-28-29)27-15-20-6-3-5-19-14-26-12-11-22(19)20/h3,5-6,9-14,16,24,27H,4,7-8,15H2,1-2H3
• InChIKey: IZZDQYGSHLSOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-(5-isoquinolinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7657669
• LogD (pH = 7.4): 3.324697
• Log P: 4.8934197
• 摩尔折射率: 118.8693 cm^3
• 极化性: 47.191914 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -7.24
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4