N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 747467
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-3-23-11(2)15(10-21-23)17(24)19-8-13-9-20-22-16(13)12-4-6-14(18)7-5-12/h4-7,9-10H,3,8H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: YAKKBEIIHLNZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5584755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.697411
• LogD (pH = 7.4): 2.6975667
• Log P: 2.697569
• 摩尔折射率: 106.7038 cm^3
• 极化性: 36.393944 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5