4-benzyl-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 730730
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCn2ncnc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O2/c27-17(8-11-25-14-20-13-21-25)24-9-6-16(7-10-24)18-22-23-19(28)26(18)12-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2,(H,23,28)
• InChIKey: CEHQJUFOMRGVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75449187
• LogD (pH = 7.4): 0.7544163
• Log P: 0.7547389
• 摩尔折射率: 114.9482 cm^3
• 极化性: 38.9727 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.63
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 6