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

• ChemBase编号: 490136
• 分子式: C19H23N9O
• 平均质量: 393.44562
• 单一同位素质量: 393.2025564
• SMILES: n1nn(cn1)CCC(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H23N9O/c29-18(6-9-28-15-23-24-25-28)22-14-16-4-3-8-21-19(16)27-12-10-26(11-13-27)17-5-1-2-7-20-17/h1-5,7-8,15H,6,9-14H2,(H,22,29)
• InChIKey: MPBLTQIVMIFPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83721
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.73804003
• LogD (pH = 7.4): 0.74381214
• Log P: 0.80876815
• 摩尔折射率: 122.9405 cm^3
• 极化性: 40.313927 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.98
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 7