3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 577135
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(N2CC(CNC(=O)CCc3c([nH]nc3C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12-16(13(2)22-21-12)4-5-17(25)19-9-14-6-7-24(11-14)15-8-18(26)23(3)20-10-15/h8,10,14H,4-7,9,11H2,1-3H3,(H,19,25)(H,21,22)
• InChIKey: HIZYIWVHRBCAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.053229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3994645
• LogD (pH = 7.4): -0.39607975
• Log P: -0.39603642
• 摩尔折射率: 102.2471 cm^3
• 极化性: 37.21897 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6