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

• ChemBase编号: 640174
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2c(nnn2)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C16H19N9O2/c17-15-19-21-22-24(15)10-13(26)23-8-4-5-11(9-23)14-18-20-16(27)25(14)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,20,27)(H2,17,19,22)
• InChIKey: RKEIDWJCGJJKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253892
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10049716
• LogD (pH = 7.4): 0.094987676
• Log P: 0.100568496
• 摩尔折射率: 108.8326 cm^3
• 极化性: 35.629543 Å^3
• 极化表面积: 134.63 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: 2
• Log P: -1.36
• LOG S: -2.04
• 极化表面积: 140.61 Å^2
• 可自由旋转的化学键: 4