1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 482289
• 分子式: C21H24FN5S
• 平均质量: 397.5121632
• 单一同位素质量: 397.17364501
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H24FN5S/c22-17-6-1-2-8-20(17)27-19-9-5-7-18(16(19)14-25-27)23-12-15-13-24-21(28-15)26-10-3-4-11-26/h1-2,6,8,13-14,18,23H,3-5,7,9-12H2
• InChIKey: XZVGQVQMKDAOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8491112
• LogD (pH = 7.4): 3.577891
• Log P: 4.2267985
• 摩尔折射率: 111.1454 cm^3
• 极化性: 42.1286 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.63
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5