N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 739731
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(C(=O)NC2(CC2)Cc2ccc(Cl)cc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC1(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H20ClN3O/c1-3-21-11-15(12(2)20-21)16(22)19-17(8-9-17)10-13-4-6-14(18)7-5-13/h4-7,11H,3,8-10H2,1-2H3,(H,19,22)
• InChIKey: JVCPRNZGKXHNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9699764
• LogD (pH = 7.4): 2.9701107
• Log P: 2.9701126
• 摩尔折射率: 99.5498 cm^3
• 极化性: 33.44043 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: 3.27
• LOG S: -4.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5