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

• ChemBase编号: 719214
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCc2ccccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)OCc1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-24-17(11-26-14-20-13-21-26)22-23-18(24)16-7-9-25(10-8-16)19(27)28-12-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
• InChIKey: VNIUGTPGERVDER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8369555
• LogD (pH = 7.4): 0.8373246
• Log P: 0.8373293
• 摩尔折射率: 116.8172 cm^3
• 极化性: 39.00283 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.54
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6