N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 682018
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12-13(2)21-24(14(12)3)11-17(25)19-8-15-5-6-23(10-15)16-7-18(26)22(4)20-9-16/h7,9,15H,5-6,8,10-11H2,1-4H3,(H,19,25)
• InChIKey: IUDJBCZPFOTWNV-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}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.291972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36552206
• LogD (pH = 7.4): -0.363301
• Log P: -0.3632726
• 摩尔折射率: 112.6803 cm^3
• 极化性: 37.144485 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.03
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5