N-[1-(2-chlorophenyl)cyclopropyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 537920
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CC1)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-4-22-16(11-15(21-22)12(2)3)17(23)20-18(9-10-18)13-7-5-6-8-14(13)19/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,23)
• InChIKey: ILAOLBMRHLBILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.844904
• LogD (pH = 7.4): 3.8449733
• Log P: 3.8449748
• 摩尔折射率: 103.8737 cm^3
• 极化性: 35.28172 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: 3.06
• LOG S: -4.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5