N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 515149
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1(CC1)c1cc(F)ccc1F)C)C
• InChI: InChI=1S/C18H21F2N3O/c1-11(2)8-13-10-16(23(3)22-13)17(24)21-18(6-7-18)14-9-12(19)4-5-15(14)20/h4-5,9-11H,6-8H2,1-3H3,(H,21,24)
• InChIKey: GFOYQYWEIBFQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.538033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3580408
• LogD (pH = 7.4): 3.3581235
• Log P: 3.3581274
• 摩尔折射率: 99.3282 cm^3
• 极化性: 32.798275 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5