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

• ChemBase编号: 582837
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1onc(n1)c1cccnc1)CC(C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25-16(11-15(23-25)10-13(2)3)19(26)21-9-7-17-22-18(24-27-17)14-6-5-8-20-12-14/h5-6,8,11-13H,4,7,9-10H2,1-3H3,(H,21,26)
• InChIKey: RQJCTJXFFRKVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1516135
• LogD (pH = 7.4): 2.1574073
• Log P: 2.1574817
• 摩尔折射率: 124.4399 cm^3
• 极化性: 38.655544 Å^3
• 极化表面积: 98.73 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: 2.31
• LOG S: -3.86
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8