1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 683138
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-15-7-4-8-16(15)22-23-17)25-11-9-14(10-12-25)19-21-18(24-27-19)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,22,23)
• InChIKey: VESTXUROIPXALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1972268
• LogD (pH = 7.4): 3.1972306
• Log P: 3.1972306
• 摩尔折射率: 113.422 cm^3
• 极化性: 38.091377 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3