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

• ChemBase编号: 332617
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-4-3-5-13(8-11)17-19-16(25-22-17)10-23(2)18(24)15-9-14(20-21-15)12-6-7-12/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,20,21)
• InChIKey: SMVWPVPACNJEDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8884318
• LogD (pH = 7.4): 2.8863525
• Log P: 2.8885486
• 摩尔折射率: 105.4934 cm^3
• 极化性: 35.13523 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5