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

• ChemBase编号: 473328
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1nc(cc1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCn1ccc(n1)C
• InChI: InChI=1S/C20H21F2N5O/c1-13-7-9-26(25-13)10-8-20(28)24-17-3-2-4-18-15(17)12-23-27(18)19-6-5-14(21)11-16(19)22/h5-7,9,11-12,17H,2-4,8,10H2,1H3,(H,24,28)
• InChIKey: IXMFFWATPQGETK-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-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.957136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5116365
• LogD (pH = 7.4): 2.512773
• Log P: 2.5127876
• 摩尔折射率: 112.6762 cm^3
• 极化性: 38.236607 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: 3.04
• LOG S: -6.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5