4-ethyl-1-methyl-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 646364
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCCn2ncnc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H25N7O2/c1-3-23-15(19-20(2)16(23)25)13-6-9-21(10-7-13)14(24)5-4-8-22-12-17-11-18-22/h11-13H,3-10H2,1-2H3
• InChIKey: QHBXQISNNKSOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10083425
• LogD (pH = 7.4): -0.10059206
• Log P: -0.10058897
• 摩尔折射率: 104.7359 cm^3
• 极化性: 34.94107 Å^3
• 极化表面积: 86.93 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: 0
• Log P: -2.04
• LOG S: -1.3
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 6