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

• ChemBase编号: 744103
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@@H](n2nnnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H20N8O2/c1-12(24-11-18-21-22-24)16(26)23-9-7-13(8-10-23)15-19-20-17(27)25(15)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,20,27)/t12-/m0/s1
• InChIKey: LJHBODGEMLDLCL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-{1-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-{1-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{1-[(2S)-2-(1H-tetrazol-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: 9.632316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6580715
• LogD (pH = 7.4): 0.6557561
• Log P: 0.6581012
• 摩尔折射率: 109.3068 cm^3
• 极化性: 36.300987 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4