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

• ChemBase编号: 701459
• 分子式: C17H26N10
• 平均质量: 370.45534
• 单一同位素质量: 370.23419088
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCCn2nnnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCCn1cnnn1)Cn1ccnc1C
• InChI: InChI=1S/C17H26N10/c1-14-18-6-10-26(14)12-16-20-21-17(24(16)2)15-5-3-7-25(11-15)8-4-9-27-13-19-22-23-27/h6,10,13,15H,3-5,7-9,11-12H2,1-2H3
• InChIKey: WCXZATVPDMQQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.863832
• LogD (pH = 7.4): -2.3704207
• Log P: -0.84934497
• 摩尔折射率: 116.8015 cm^3
• 极化性: 38.039497 Å^3
• 极化表面积: 95.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.03
• 极化表面积: 95.37 Å^2
• 可自由旋转的化学键: 7