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

• ChemBase编号: 782376
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1(c2c(cn1)C(NCc1cnccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1cccnc1
• InChI: InChI=1S/C21H24N4/c1-15-9-16(2)11-18(10-15)25-21-7-3-6-20(19(21)14-24-25)23-13-17-5-4-8-22-12-17/h4-5,8-12,14,20,23H,3,6-7,13H2,1-2H3
• InChIKey: HVIATMRXPYHCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-(3-pyridinylmethyl)-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): 1.1985022
• LogD (pH = 7.4): 2.9085522
• Log P: 3.9039433
• 摩尔折射率: 102.4191 cm^3
• 极化性: 39.597706 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: 2.97
• LOG S: -4.81
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4