N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 844098
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C14H19N5O2/c1-3-5-12-17-18-13(21-12)14(20)19(2)8-11-9-6-4-7-10(9)15-16-11/h3-8H2,1-2H3,(H,15,16)
• InChIKey: GNRCXJNILJPCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-5-propyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7801888
• LogD (pH = 7.4): 0.7802989
• Log P: 0.7803003
• 摩尔折射率: 79.6917 cm^3
• 极化性: 28.537962 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: 1.23
• LOG S: -2.35
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5