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

• ChemBase编号: 351275
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCc2c[nH]nc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H26N6O2/c1-23-18(26)9-16(13-22-23)24-7-5-14(6-8-24)10-19-17(25)4-2-3-15-11-20-21-12-15/h9,11-14H,2-8,10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: GOEXEFQBAFLXKA-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-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.289276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12046751
• LogD (pH = 7.4): 0.12061082
• Log P: 0.1206127
• 摩尔折射率: 101.8067 cm^3
• 极化性: 37.37349 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.77
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7