N-cyclohexyl-N-(2-hydroxyethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 471543
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C1CCCCC1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C16H27N3O2/c1-12(2)14-11-15(18(3)17-14)16(21)19(9-10-20)13-7-5-4-6-8-13/h11-13,20H,4-10H2,1-3H3
• InChIKey: BFCFFRFWJDXRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxyethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxyethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxyethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.103087
• LogD (pH = 7.4): 2.1031594
• Log P: 2.1031601
• 摩尔折射率: 94.8101 cm^3
• 极化性: 31.81445 Å^3
• 极化表面积: 58.36 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: 0.95
• LOG S: -2.15
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5