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

• ChemBase编号: 830372
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCn2ncnc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCn1cncn1
• InChI: InChI=1S/C17H25N7O2/c1-22-17(26)9-15(11-20-22)23-7-4-14(5-8-23)10-19-16(25)3-2-6-24-13-18-12-21-24/h9,11-14H,2-8,10H2,1H3,(H,19,25)
• InChIKey: OTWKFPPLYMJLTE-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-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.319588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9657058
• LogD (pH = 7.4): -0.9654623
• Log P: -0.9654592
• 摩尔折射率: 111.2262 cm^3
• 极化性: 36.52339 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.68
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7