4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide

• ChemBase编号: 682383
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1c(N2CC(CNC(=O)CCCn3nc(cc3C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-9-15(2)25(22-14)7-4-5-18(26)20-11-16-6-8-24(13-16)17-10-19(27)23(3)21-12-17/h9-10,12,16H,4-8,11,13H2,1-3H3,(H,20,26)
• InChIKey: XTYBKYIMLQFGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.667725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35408288
• LogD (pH = 7.4): -0.35105875
• Log P: -0.35102004
• 摩尔折射率: 117.0935 cm^3
• 极化性: 39.054813 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7