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

• ChemBase编号: 594002
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C(C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C14H23N3O2/c1-11(2)17(9-12-7-15-16(3)8-12)13(18)14(5-6-14)10-19-4/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: FMDSARLMJCHQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-isopropyl-1-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: N-isopropyl-1-(methoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0408654
• LogD (pH = 7.4): 1.0409448
• Log P: 1.0409459
• 摩尔折射率: 85.3688 cm^3
• 极化性: 28.49288 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: -0.13
• LOG S: -2.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6