N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 444761
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCn2nnnc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O2/c1-22-16(26)9-14(11-19-22)23-7-4-13(5-8-23)10-17-15(25)3-2-6-24-12-18-20-21-24/h9,11-13H,2-8,10H2,1H3,(H,17,25)
• InChIKey: PXLSOQDAFVWFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.29594
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3273354
• LogD (pH = 7.4): -1.3273338
• Log P: -1.3273338
• 摩尔折射率: 110.6253 cm^3
• 极化性: 35.701366 Å^3
• 极化表面积: 108.61 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: -1.43
• LOG S: -1.92
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7