2-(piperidin-1-ylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane

• ChemBase编号: 735567
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H24N8O2/c25-16(14-9-17-19-15(14)24-12-18-20-21-24)23-7-4-8-26-13(11-23)10-22-5-2-1-3-6-22/h9,12-13H,1-8,10-11H2,(H,17,19)
• InChIKey: WQJRXJUZRCBEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane
• 别名: 2-(piperidin-1-ylmethyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 12.984026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8560374
• LogD (pH = 7.4): -1.0970256
• Log P: -0.022458887
• 摩尔折射率: 99.6368 cm^3
• 极化性: 35.759254 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.26
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4