4-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 760917
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)NC(C(C)(C)C)Cn1cncc1)Cl
• InChI: InChI=1S/C14H20ClN5O/c1-14(2,3)11(8-20-6-5-16-9-20)17-13(21)12-10(15)7-19(4)18-12/h5-7,9,11H,8H2,1-4H3,(H,17,21)
• InChIKey: KPOWYPSOMDOADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.487193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5228678
• LogD (pH = 7.4): 1.9872079
• Log P: 2.0543153
• 摩尔折射率: 93.1223 cm^3
• 极化性: 31.161293 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 0.59
• LOG S: -1.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5