N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 464647
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)CCCc3c[nH]nc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N6O2/c1-22-17(25)7-15(11-21-22)23-6-5-14(12-23)8-18-16(24)4-2-3-13-9-19-20-10-13/h7,9-11,14H,2-6,8,12H2,1H3,(H,18,24)(H,19,20)
• InChIKey: LHVAPMKMPOMJEY-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)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.294106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28254443
• LogD (pH = 7.4): -0.2824011
• Log P: -0.28239924
• 摩尔折射率: 97.1069 cm^3
• 极化性: 35.53934 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: -0.86
• LOG S: -2.29
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7