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

• ChemBase编号: 475417
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N7O2/c1-24-9-5-7-15(24)13-10-14(22-21-13)18(26)25(2)11-16-20-17(23-27-16)12-6-3-4-8-19-12/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: TUANAWUYVAJEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.343493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8052747
• LogD (pH = 7.4): 1.8005663
• Log P: 1.8053458
• 摩尔折射率: 110.2298 cm^3
• 极化性: 38.172115 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 5