(2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 533670
• 分子式: C19H23N9O
• 平均质量: 393.44562
• 单一同位素质量: 393.2025564
• SMILES: n1(nnnc1)[C@H](C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H23N9O/c1-15(28-14-23-24-25-28)19(29)22-13-16-5-4-8-21-18(16)27-11-9-26(10-12-27)17-6-2-3-7-20-17/h2-8,14-15H,9-13H2,1H3,(H,22,29)/t15-/m0/s1
• InChIKey: JMOVMCHOWHBVPZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: (2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: (2S)-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.693637
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.40628377
• LogD (pH = 7.4): 1.0755638
• Log P: 1.1405196
• 摩尔折射率: 122.735 cm^3
• 极化性: 40.313538 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.22
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6