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

• ChemBase编号: 856802
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)CCCn3nccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1cccn1
• InChI: InChI=1S/C17H24N6O2/c1-21-17(25)10-15(12-20-21)22-9-5-14(13-22)11-18-16(24)4-2-7-23-8-3-6-19-23/h3,6,8,10,12,14H,2,4-5,7,9,11,13H2,1H3,(H,18,24)
• InChIKey: RJGIJIBHQDLFAA-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-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.570628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68208915
• LogD (pH = 7.4): -0.68195325
• Log P: -0.6819515
• 摩尔折射率: 107.3523 cm^3
• 极化性: 35.540565 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -1.11
• LOG S: -2.07
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7