N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 516685
• 分子式: C16H18N8O2S
• 平均质量: 386.43152
• 单一同位素质量: 386.12734286
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H18N8O2S/c25-15(13-4-2-6-27-13)17-7-11-3-1-5-23(9-11)16(26)12-8-18-20-14(12)24-10-19-21-22-24/h2,4,6,8,10-11H,1,3,5,7,9H2,(H,17,25)(H,18,20)
• InChIKey: OVATYPDUOWTECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.967404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50652486
• LogD (pH = 7.4): 0.5065404
• Log P: 0.5065418
• 摩尔折射率: 102.9708 cm^3
• 极化性: 36.24715 Å^3
• 极化表面积: 121.69 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: 2
• Log P: -0.97
• LOG S: -2.5
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5