N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 563365
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-6-4-5-16(11-19)14-24(17-7-8-17)21(27)15-25-20(26)12-18(13-22-25)23-9-2-3-10-23/h4-6,11-13,17H,2-3,7-10,14-15H2,1H3
• InChIKey: XQLXNPQSJYDBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-cyclopropyl-N-(3-methoxybenzyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.537612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.158883
• LogD (pH = 7.4): 1.1588831
• Log P: 1.1588831
• 摩尔折射率: 108.08 cm^3
• 极化性: 40.493095 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.13
• LOG S: -2.95
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7