N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 554747
• 分子式: C20H25ClFN3O
• 平均质量: 377.8834032
• 单一同位素质量: 377.16701834
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CC1)Cc1c(F)cccc1Cl)CC(C)C
• InChI: InChI=1S/C20H25ClFN3O/c1-4-25-19(11-14(23-25)10-13(2)3)20(26)24(15-8-9-15)12-16-17(21)6-5-7-18(16)22/h5-7,11,13,15H,4,8-10,12H2,1-3H3
• InChIKey: YCCJLWKZPQSDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.476107
• LogD (pH = 7.4): 4.4761844
• Log P: 4.4761853
• 摩尔折射率: 113.6723 cm^3
• 极化性: 38.65612 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7