2-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 705371
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O3/c1-19-9-13(8-18-19)10-20(14-3-4-14)17(21)7-12-2-5-15-16(6-12)23-11-22-15/h2,5-6,8-9,14H,3-4,7,10-11H2,1H3
• InChIKey: IKMOTZCPVFDALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4924544
• LogD (pH = 7.4): 1.4925338
• Log P: 1.4925348
• 摩尔折射率: 95.4753 cm^3
• 极化性: 32.500492 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5