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

• ChemBase编号: 504347
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nn(cc1)CC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O2/c1-3-22-7-5-14(19-22)16(24)17-9-12-4-6-21(11-12)13-8-15(23)20(2)18-10-13/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H,17,24)
• InChIKey: AGTPBAPZWWDBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28536955
• LogD (pH = 7.4): -0.2853677
• Log P: -0.2853676
• 摩尔折射率: 103.4461 cm^3
• 极化性: 33.430885 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: -1.39
• LOG S: -1.73
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5