1-ethyl-3-(2-methylpropyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 526279
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1noc(n1)C1CCCO1)CC(C)C
• InChI: InChI=1S/C18H27N5O3/c1-4-23-14(11-13(21-23)10-12(2)3)17(24)19-8-7-16-20-18(26-22-16)15-6-5-9-25-15/h11-12,15H,4-10H2,1-3H3,(H,19,24)
• InChIKey: UKHZGFOJUGYPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.419206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8680423
• LogD (pH = 7.4): 1.8681237
• Log P: 1.8681247
• 摩尔折射率: 109.5498 cm^3
• 极化性: 36.651558 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8