4-[4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 544543
• 分子式: C14H20N10S
• 平均质量: 360.4406
• 单一同位素质量: 360.15931169
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H20N10S/c1-22-14(18-19-21-22)25-9-8-23-7-6-16-13(23)12-10-24(20-17-12)11-2-4-15-5-3-11/h6-7,10-11,15H,2-5,8-9H2,1H3
• InChIKey: IGKGIJLQCBNRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 4-[4-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.874832
• LogD (pH = 7.4): -2.1955085
• Log P: 0.4137833
• 摩尔折射率: 130.0569 cm^3
• 极化性: 36.43246 Å^3
• 极化表面积: 104.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.65
• 极化表面积: 104.16 Å^2
• 可自由旋转的化学键: 6