1-(methoxymethyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 368008
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1(ncc(c1)CN(C(=O)C1(COC)CCC1)C)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-12(2)18-10-13(8-16-18)9-17(3)14(19)15(11-20-4)6-5-7-15/h8,10,12H,5-7,9,11H2,1-4H3
• InChIKey: DOEIBLQXXQXKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4854441
• LogD (pH = 7.4): 1.4855136
• Log P: 1.4855145
• 摩尔折射率: 89.9698 cm^3
• 极化性: 30.329967 Å^3
• 极化表面积: 47.36 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: 0.44
• LOG S: -1.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6