N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 838254
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1noc(c1)C1CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1noc(c1)C1CC1)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-20-14(8-13(18-20)10(2)3)16(21)17-9-12-7-15(22-19-12)11-5-6-11/h7-8,10-11H,4-6,9H2,1-3H3,(H,17,21)
• InChIKey: QWBPWPHNRSCMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.135912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9208726
• LogD (pH = 7.4): 1.9209437
• Log P: 1.9209447
• 摩尔折射率: 95.231 cm^3
• 极化性: 31.193604 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.67
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6