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

• ChemBase编号: 522910
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H32N4/c1-4-25-12-10-18(11-13-25)24-21-6-5-7-22-20(21)15-23-26(22)19-9-8-16(2)17(3)14-19/h8-9,14-15,18,21,24H,4-7,10-13H2,1-3H3
• InChIKey: JKRRFIKVPXTSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-(1-ethyl-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): -1.3782785
• LogD (pH = 7.4): 1.1233354
• Log P: 3.7807565
• 摩尔折射率: 110.1631 cm^3
• 极化性: 42.757137 Å^3
• 极化表面积: 33.09 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: 3.84
• LOG S: -4.13
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3