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

• ChemBase编号: 333320
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)NC(c2nc(no2)c2ccncc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-4-9-23-10-14(11(2)21-23)16(24)19-12(3)17-20-15(22-25-17)13-5-7-18-8-6-13/h5-8,10,12H,4,9H2,1-3H3,(H,19,24)
• InChIKey: RQDORTHWRRUMTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.730956
• LogD (pH = 7.4): 1.7316295
• Log P: 1.7316388
• 摩尔折射率: 115.1044 cm^3
• 极化性: 34.98113 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6