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

• ChemBase编号: 687399
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1(c2c(cn1)C(NC1CCN(CC1)CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCN1CCC(CC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H32N4/c1-4-25-13-11-18(12-14-25)24-20-8-6-10-22-19(20)15-23-26(22)21-9-5-7-16(2)17(21)3/h5,7,9,15,18,20,24H,4,6,8,10-14H2,1-3H3
• InChIKey: QWEHUNASIKJGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-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): -1.3782243
• LogD (pH = 7.4): 1.1234677
• Log P: 3.7807565
• 摩尔折射率: 110.1631 cm^3
• 极化性: 42.75852 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: -3.97
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3