N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 394507
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(onc1CNC(=O)c1ccc(c2n[nH]cc2)cc1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H19N5O2/c24-17(13-7-5-12(6-8-13)15-9-10-20-22-15)19-11-16-21-18(25-23-16)14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H,19,24)(H,20,22)
• InChIKey: LXVSDPORCRDJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.085033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1178567
• LogD (pH = 7.4): 3.1180036
• Log P: 3.1180058
• 摩尔折射率: 94.266 cm^3
• 极化性: 35.86078 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5