4-chloro-N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 566739
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)n(ncc1Cl)CC
• Canonical SMILES: COc1ccccc1CN(C(=O)c1c(Cl)cnn1CC)C1CC1
• InChI: InChI=1S/C17H20ClN3O2/c1-3-21-16(14(18)10-19-21)17(22)20(13-8-9-13)11-12-6-4-5-7-15(12)23-2/h4-7,10,13H,3,8-9,11H2,1-2H3
• InChIKey: TVFHJBLESGDUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-2-ethyl-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N-cyclopropyl-1-ethyl-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6123166
• LogD (pH = 7.4): 2.6123185
• Log P: 2.6123185
• 摩尔折射率: 101.5511 cm^3
• 极化性: 34.26566 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6