4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 357722
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)n1cnnn1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C16H21N9O/c1-10(2)12-7-13(19-18-12)11-3-5-24(6-4-11)16(26)14-8-15(21-20-14)25-9-17-22-23-25/h7-11H,3-6H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: OQEVVQNCEMIJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.314956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8795004
• LogD (pH = 7.4): 0.88023883
• Log P: 0.88030076
• 摩尔折射率: 98.6538 cm^3
• 极化性: 35.053226 Å^3
• 极化表面积: 121.27 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.41
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4