N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 418888
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)6-14-7-16(22-21-14)18(26)19-9-13-4-5-24(11-13)15-8-17(25)23(3)20-10-15/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,26)(H,21,22)
• InChIKey: DUEUYOZGSXHYTF-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}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.782373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33165
• LogD (pH = 7.4): 0.3300386
• Log P: 0.33179295
• 摩尔折射率: 102.099 cm^3
• 极化性: 37.093567 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: -0.23
• LOG S: -2.93
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6