2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 718509
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H21N9O/c1-12-17-6-9-23(12)8-5-13-4-2-3-7-24(13)16(26)14-10-18-20-15(14)25-11-19-21-22-25/h6,9-11,13H,2-5,7-8H2,1H3,(H,18,20)
• InChIKey: ROXPQCXYWRIRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.977036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8054981
• LogD (pH = 7.4): -0.037556943
• Log P: 0.20738868
• 摩尔折射率: 98.9244 cm^3
• 极化性: 35.069836 Å^3
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.02
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 5