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

• ChemBase编号: 532844
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)6-15-8-16(21-26-15)18(25)19-9-13-4-5-23(11-13)14-7-17(24)22(3)20-10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,25)
• InChIKey: CMZSOAGYDHMOKM-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}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.408806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74818075
• LogD (pH = 7.4): 0.74817747
• Log P: 0.7481813
• 摩尔折射率: 100.0594 cm^3
• 极化性: 36.303596 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6