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

• ChemBase编号: 433437
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: C1(C(=O)N(Cc2nc(no2)c2cnccc2)C)(CC1)Cn1nccc1
• Canonical SMILES: CN(C(=O)C1(CC1)Cn1cccn1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-22(16(24)17(5-6-17)12-23-9-3-8-19-23)11-14-20-15(21-25-14)13-4-2-7-18-10-13/h2-4,7-10H,5-6,11-12H2,1H3
• InChIKey: YVBGIWZBUKSQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1946157
• LogD (pH = 7.4): 1.2004498
• Log P: 1.2005248
• 摩尔折射率: 112.4442 cm^3
• 极化性: 34.625042 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 0.64
• LOG S: -2.21
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6