N-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 855281
• 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)C)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)15-11-16(22(3)21-15)17(23)20-18(9-4-10-18)13-5-7-14(19)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,23)
• InChIKey: VLMVVUCMLJCQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.609849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9326599
• LogD (pH = 7.4): 3.9327345
• Log P: 3.9327354
• 摩尔折射率: 103.7261 cm^3
• 极化性: 35.276524 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4