4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 623772
• 分子式: C15H20N10OS
• 平均质量: 388.4507
• 单一同位素质量: 388.15422631
• SMILES: c1(c(C(=O)N2CCC(Cc3n(c(nn3)SC)C)CC2)cn[nH]1)n1nnnc1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C15H20N10OS/c1-23-12(18-20-15(23)27-2)7-10-3-5-24(6-4-10)14(26)11-8-16-19-13(11)25-9-17-21-22-25/h8-10H,3-7H2,1-2H3,(H,16,19)
• InChIKey: IXMOWOVJFJFINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.454592
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25969332
• LogD (pH = 7.4): -0.25965255
• Log P: -0.25927252
• 摩尔折射率: 105.9173 cm^3
• 极化性: 37.229736 Å^3
• 极化表面积: 123.3 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: 7
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.62
• 极化表面积: 123.3 Å^2
• 可自由旋转的化学键: 5