1-methyl-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: 467507
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)7-15-8-17(23(3)22-15)19(27)20-10-14-5-6-25(12-14)16-9-18(26)24(4)21-11-16/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,20,27)
• InChIKey: QMAVPMVZBQJZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-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: 14.438537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45538032
• LogD (pH = 7.4): 0.45546788
• Log P: 0.455469
• 摩尔折射率: 117.315 cm^3
• 极化性: 38.849323 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.05
• LOG S: -3.18
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6