N-(2H-1,3-benzodioxol-5-ylmethyl)-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 638727
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc3c(OCO3)cc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-10-25-18(7-9-23-25)21(26)24(14-17-4-3-8-22-12-17)13-16-5-6-19-20(11-16)28-15-27-19/h3-9,11-12H,2,10,13-15H2,1H3
• InChIKey: YZDWNIYEFTWNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-propyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2806728
• LogD (pH = 7.4): 2.3519275
• Log P: 2.352937
• 摩尔折射率: 115.8185 cm^3
• 极化性: 39.861916 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.64
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7