N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 634648
• 分子式: C19H20ClF2N5
• 平均质量: 391.8454064
• 单一同位素质量: 391.13752979
• SMILES: n1(c2c(cn1)C(NCc1c(n(nc1C)C)Cl)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H20ClF2N5/c1-11-15(19(20)26(2)25-11)9-23-17-4-3-5-18-16(17)10-24-27(18)14-7-12(21)6-13(22)8-14/h6-8,10,17,23H,3-5,9H2,1-2H3
• InChIKey: LUDPDKDUGOFEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-difluorophenyl)-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): 1.1112516
• LogD (pH = 7.4): 2.795457
• Log P: 3.2584622
• 摩尔折射率: 113.2272 cm^3
• 极化性: 38.53414 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.65
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4