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

• ChemBase编号: 395271
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)Cn2c(nnn2)N)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)Cn1nnnc1N
• InChI: InChI=1S/C17H21N9O2/c1-23-17(28)26(13-5-3-2-4-6-13)15(20-23)12-7-9-24(10-8-12)14(27)11-25-16(18)19-21-22-25/h2-6,12H,7-11H2,1H3,(H2,18,19,22)
• InChIKey: YNZSGCAVKWEQJO-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-4-yl}-1-methyl-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-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-amino-1H-tetrazol-1-yl)acetyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16833654
• LogD (pH = 7.4): 0.16833709
• Log P: 0.1683371
• 摩尔折射率: 113.8833 cm^3
• 极化性: 37.45583 Å^3
• 极化表面积: 125.84 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: -1.64
• LOG S: -1.91
• 极化表面积: 129.75 Å^2
• 可自由旋转的化学键: 4