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

• ChemBase编号: 746707
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1(COC)CCC1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)20(10-15-13(3)18-19(5)14(15)4)16(21)17(11-22-6)8-7-9-17/h12H,7-11H2,1-6H3
• InChIKey: ISJCMVVTCJXLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: N-isopropyl-1-(methoxymethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• 别名: N-isopropyl-1-(methoxymethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.63
• LOG S: -2.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 99.711 cm^3
• 极化性: 33.850464 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8143744
• LogD (pH = 7.4): 1.8164198
• Log P: 1.816446