3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 471576
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1nonc1C
• InChI: InChI=1S/C14H17N5O2/c1-8-12(18-21-17-8)11-6-3-7-19(11)14(20)13-9-4-2-5-10(9)15-16-13/h11H,2-7H2,1H3,(H,15,16)
• InChIKey: CJVNAQVCJLXPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.8979025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8769621
• LogD (pH = 7.4): 0.87696576
• Log P: 0.876966
• 摩尔折射率: 77.4967 cm^3
• 极化性: 27.828592 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2