N-cyclopentyl-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 459373
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(=O)n(n1)C)C1CCCC1
• InChI: InChI=1S/C17H21N3O2S/c1-12-7-8-14(23-12)11-20(13-5-3-4-6-13)17(22)15-9-10-16(21)19(2)18-15/h7-10,13H,3-6,11H2,1-2H3
• InChIKey: RSPGEHQAQFHYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxopyridazine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-[(5-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.164699
• LogD (pH = 7.4): 3.1646993
• Log P: 3.1646993
• 摩尔折射率: 91.7166 cm^3
• 极化性: 34.31081 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4