1-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 755006
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1CC)C(C)C)Cc1ccco1)CO
• InChI: InChI=1S/C18H27N3O3/c1-5-14(12-22)20(11-15-8-7-9-24-15)18(23)17-10-16(13(3)4)19-21(17)6-2/h7-10,13-14,22H,5-6,11-12H2,1-4H3
• InChIKey: GVTZINGNTLKZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.384447
• LogD (pH = 7.4): 2.384514
• Log P: 2.3845148
• 摩尔折射率: 104.4908 cm^3
• 极化性: 35.32782 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.94
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 8