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

• ChemBase编号: 790787
• 分子式: C19H21F2N5S
• 平均质量: 389.4653464
• 单一同位素质量: 389.14857314
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CN(c1ncc(s1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H21F2N5S/c1-25(2)19-23-10-15(27-19)9-22-17-4-3-5-18-16(17)11-24-26(18)14-7-12(20)6-13(21)8-14/h6-8,10-11,17,22H,3-5,9H2,1-2H3
• InChIKey: CGIKYPSMMBTBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[2-(dimethylamino)-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): 1.5797501
• LogD (pH = 7.4): 3.3091438
• Log P: 3.9637027
• 摩尔折射率: 103.8208 cm^3
• 极化性: 38.876766 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: 3.35
• LOG S: -5.58
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4