4-benzyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 634888
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCCn1nnnc1C)Cc1ccccc1
• Canonical SMILES: O=c1n(CCCn2nnnc2C)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26N8O/c1-15-21-23-24-26(15)12-5-13-27-19(28)25(14-16-6-3-2-4-7-16)18(22-27)17-8-10-20-11-9-17/h2-4,6-7,17,20H,5,8-14H2,1H3
• InChIKey: WVCAXXZCUJRFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.142386
• LogD (pH = 7.4): -1.4889868
• Log P: 1.0797559
• 摩尔折射率: 118.8749 cm^3
• 极化性: 40.16728 Å^3
• 极化表面积: 91.54 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.79
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 7