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

• ChemBase编号: 780872
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1ccc(c2nc(on2)C2CC2)cc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccc(cc1)c1noc(n1)C1CC1)C)CC
• InChI: InChI=1S/C21H25N5O2/c1-4-17(5-2)26-19(13(3)12-22-26)24-20(27)15-8-6-14(7-9-15)18-23-21(28-25-18)16-10-11-16/h6-9,12,16-17H,4-5,10-11H2,1-3H3,(H,24,27)
• InChIKey: WHKYELOCNGNTFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.696066
• LogD (pH = 7.4): 4.6961236
• Log P: 4.696125
• 摩尔折射率: 130.8719 cm^3
• 极化性: 40.74632 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7