1-(2,3-dimethylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 647868
• 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)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1cccnc1
• InChI: InChI=1S/C21H24N4/c1-15-6-3-9-20(16(15)2)25-21-10-4-8-19(18(21)14-24-25)23-13-17-7-5-11-22-12-17/h3,5-7,9,11-12,14,19,23H,4,8,10,13H2,1-2H3
• InChIKey: NEFQKOSNYTYFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-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): 1.1986123
• LogD (pH = 7.4): 2.908691
• Log P: 3.9039433
• 摩尔折射率: 102.4191 cm^3
• 极化性: 39.597378 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: 2.92
• LOG S: -4.5
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4