N-[1-(methoxymethyl)cyclopentyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 462685
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1c(C(=O)NC2(COC)CCCC2)ccc(=O)n1C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C13H19N3O3/c1-16-11(17)6-5-10(15-16)12(18)14-13(9-19-2)7-3-4-8-13/h5-6H,3-4,7-9H2,1-2H3,(H,14,18)
• InChIKey: CUUPVRPLDZBKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53460103
• LogD (pH = 7.4): 0.5346003
• Log P: 0.5346011
• 摩尔折射率: 71.1942 cm^3
• 极化性: 26.86473 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.08
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4