N-[1-(3-chlorophenyl)cyclopropyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 493353
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1(CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O/c1-3-13-10(2)14(20-19-13)15(21)18-16(7-8-16)11-5-4-6-12(17)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: ZFGGDUXGTFVCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.76914
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3348098
• LogD (pH = 7.4): 3.334906
• Log P: 3.3349257
• 摩尔折射率: 84.3758 cm^3
• 极化性: 31.606113 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.52
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4