N-cyclopentyl-1-methyl-6-oxo-N-(thiophen-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 744084
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H19N3O2S/c1-18-15(20)7-6-14(17-18)16(21)19(13-4-2-3-5-13)10-12-8-9-22-11-12/h6-9,11,13H,2-5,10H2,1H3
• InChIKey: BEBWPCLDRGGSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-6-oxo-N-(thiophen-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-6-oxo-N-(thiophen-3-ylmethyl)pyridazine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-6-oxo-N-(3-thienylmethyl)-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): 2.3863988
• LogD (pH = 7.4): 2.386399
• Log P: 2.386399
• 摩尔折射率: 86.8762 cm^3
• 极化性: 32.551746 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: 1.34
• LOG S: -2.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4