N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 354471
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2cc3c(OCO3)cc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C19H21N5O3/c1-11-18(12(2)23(3)21-11)14-8-15(24(4)22-14)19(25)20-9-13-5-6-16-17(7-13)27-10-26-16/h5-8H,9-10H2,1-4H3,(H,20,25)
• InChIKey: ZRVZPSSDJSTRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5339707
• LogD (pH = 7.4): 1.5349842
• Log P: 1.5349972
• 摩尔折射率: 122.6023 cm^3
• 极化性: 38.694702 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4