N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 338642
• 分子式: C22H25F2N5O
• 平均质量: 413.4636064
• 单一同位素质量: 413.20271689
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(n(nc1C)C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H25F2N5O/c1-13-16(14(2)28(3)27-13)8-10-22(30)26-19-5-4-6-20-17(19)12-25-29(20)21-9-7-15(23)11-18(21)24/h7,9,11-12,19H,4-6,8,10H2,1-3H3,(H,26,30)
• InChIKey: JTIVVXBZSWBBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.104259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0770733
• LogD (pH = 7.4): 3.079637
• Log P: 3.07967
• 摩尔折射率: 122.9505 cm^3
• 极化性: 41.744907 Å^3
• 极化表面积: 64.74 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: 2.72
• LOG S: -7.18
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5