N-cyclopentyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 580281
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2S/c25-19-11-18(22-8-3-4-9-22)12-21-24(19)14-20(26)23(17-5-1-2-6-17)13-16-7-10-27-15-16/h7,10-12,15,17H,1-6,8-9,13-14H2
• InChIKey: UESNYUZCXLXRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopentyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.537363
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9861335
• LogD (pH = 7.4): 1.9861337
• Log P: 1.9861337
• 摩尔折射率: 107.9246 cm^3
• 极化性: 40.32159 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6