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

• ChemBase编号: 571506
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H18N6O/c21-14(13-11-2-1-3-12(11)17-18-13)19-6-4-10(5-7-19)20-8-15-16-9-20/h8-10H,1-7H2,(H,17,18)
• InChIKey: SASHEXCPYDUVNY-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-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.9475765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31257704
• LogD (pH = 7.4): -0.31231484
• Log P: -0.31231138
• 摩尔折射率: 80.7466 cm^3
• 极化性: 28.685627 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2