N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 662840
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N(C1CC1)(C(=O)CCCc1c[nH]nc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H21N3O3/c22-18(3-1-2-14-9-19-20-10-14)21(15-5-6-15)11-13-4-7-16-17(8-13)24-12-23-16/h4,7-10,15H,1-3,5-6,11-12H2,(H,19,20)
• InChIKey: OIUFQYKCXBNBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2578523
• LogD (pH = 7.4): 2.2579942
• Log P: 2.257996
• 摩尔折射率: 89.4613 cm^3
• 极化性: 34.416534 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.28
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7