N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 476315
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1nc(no1)C1CC1)C(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1onc(n1)C1CC1)C(C)C)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-6-23-14(9-13(21-23)10(2)3)17(24)19-15(11(4)5)18-20-16(22-25-18)12-7-8-12/h9-12,15H,6-8H2,1-5H3,(H,19,24)
• InChIKey: HTTBKSUULXCJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.279422
• Log P: 3.279423
• 摩尔折射率: 107.4243 cm^3
• 极化性: 35.849033 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.058824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2793524

Provided by Chembridge

• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1