N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(propan-2-yloxy)benzamide

• ChemBase编号: 387931
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(CNC(=O)c3cc(OC(C)C)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)27-18-6-4-5-16(9-18)20(26)21-11-15-7-8-24(13-15)17-10-19(25)23(3)22-12-17/h4-6,9-10,12,14-15H,7-8,11,13H2,1-3H3,(H,21,26)
• InChIKey: PKHKOSZDAKJSSX-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}-3-(propan-2-yloxy)benzamide
• IUPAC传统名: 3-isopropoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-isopropoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.598065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1598247
• LogD (pH = 7.4): 1.1598257
• Log P: 1.1598258
• 摩尔折射率: 105.7967 cm^3
• 极化性: 39.167023 Å^3
• 极化表面积: 74.24 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: 1.8
• LOG S: -3.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6