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

• ChemBase编号: 462924
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H19N5O2/c21-14(12-7-11(18-19-12)9-5-6-9)16-8-13-17-15(22-20-13)10-3-1-2-4-10/h7,9-10H,1-6,8H2,(H,16,21)(H,18,19)
• InChIKey: SGKCEZVMEHYIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8653727
• LogD (pH = 7.4): 1.8634223
• Log P: 1.8654907
• 摩尔折射率: 81.37 cm^3
• 极化性: 29.720865 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: 2.03
• LOG S: -3.13
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5