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

• ChemBase编号: 864078
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H30N4/c1-15-7-8-18(13-16(15)2)25-21-6-4-5-20(19(21)14-22-25)23-17-9-11-24(3)12-10-17/h7-8,13-14,17,20,23H,4-6,9-12H2,1-3H3
• InChIKey: LVMYHQNOFWHPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-(1-methyl-4-piperidinyl)-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): -1.5123701
• LogD (pH = 7.4): 0.92342794
• Log P: 3.4239485
• 摩尔折射率: 105.4145 cm^3
• 极化性: 40.910713 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.79
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3