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

• ChemBase编号: 818207
• 分子式: C23H21F2N5
• 平均质量: 405.4431464
• 单一同位素质量: 405.17650214
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncccc3)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cccn1c1ccccn1
• InChI: InChI=1S/C23H21F2N5/c24-16-11-17(25)13-19(12-16)30-22-7-3-6-21(20(22)15-28-30)27-14-18-5-4-10-29(18)23-8-1-2-9-26-23/h1-2,4-5,8-13,15,21,27H,3,6-7,14H2
• InChIKey: SPXMWAYDOWRBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.9451766
• LogD (pH = 7.4): 3.6573706
• Log P: 4.6384816
• 摩尔折射率: 122.7129 cm^3
• 极化性: 42.63923 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5