3-cyclohexyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 504518
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N(Cc2c(onc2C)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O2/c1-11-15(12(2)23-20-11)10-21(3)17(22)14-9-18-19-16(14)13-7-5-4-6-8-13/h9,13H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: HMKJOHHDSGOTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.193905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2400913
• LogD (pH = 7.4): 2.2401733
• Log P: 2.2402446
• 摩尔折射率: 90.2067 cm^3
• 极化性: 33.027267 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.24
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4