N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

• ChemBase编号: 504904
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(Cc2ccc(C(=O)Nc3nnc(cc3)C)cc2)C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H24N4O/c1-3-5-18-6-4-13-24(18)14-16-8-10-17(11-9-16)20(25)21-19-12-7-15(2)22-23-19/h4,6-12,18H,3,5,13-14H2,1-2H3,(H,21,23,25)
• InChIKey: WQYLGMUUUYYYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide
• IUPAC传统名: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]benzamide
• 别名: N-(6-methylpyridazin-3-yl)-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.170259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11700965
• LogD (pH = 7.4): 1.747252
• Log P: 3.2742696
• 摩尔折射率: 104.639 cm^3
• 极化性: 38.210526 Å^3
• 极化表面积: 58.12 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: 3.28
• LOG S: -4.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6