1-(methoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]cyclobutane-1-carboxamide

• ChemBase编号: 535580
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(n(ncc1)C)C(NC(=O)C1(COC)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C14H23N3O2/c1-4-11(12-6-9-15-17(12)2)16-13(18)14(10-19-3)7-5-8-14/h6,9,11H,4-5,7-8,10H2,1-3H3,(H,16,18)
• InChIKey: IXRZTFGCMTYOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[1-(2-methylpyrazol-3-yl)propyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.592417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3474514
• LogD (pH = 7.4): 1.3475524
• Log P: 1.347554
• 摩尔折射率: 84.726 cm^3
• 极化性: 28.493244 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 0.98
• LOG S: -1.97
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6