1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 379920
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nccn1C)Cn1cncn1
• InChI: InChI=1S/C16H23N9/c1-22-8-5-18-14(22)9-24-6-3-13(4-7-24)16-21-20-15(23(16)2)10-25-12-17-11-19-25/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: SGNSWDKGWUCJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3264868
• LogD (pH = 7.4): -1.004365
• Log P: -0.8304837
• 摩尔折射率: 108.1009 cm^3
• 极化性: 35.2778 Å^3
• 极化表面积: 82.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.91
• LOG S: -1.21
• 极化表面积: 82.48 Å^2