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

• ChemBase编号: 676165
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN3O/c1-3-5-14-11-15(21(2)20-14)16(22)19-17(8-9-17)12-6-4-7-13(18)10-12/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,19,22)
• InChIKey: NQQGTMWAOSPRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.334995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.389658
• LogD (pH = 7.4): 3.3897474
• Log P: 3.389749
• 摩尔折射率: 99.1516 cm^3
• 极化性: 33.439487 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: 2.71
• LOG S: -3.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5