N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 774905
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O3/c1-11-5-12(2)23(22-11)9-14-7-15(21-20-14)18(24)19-8-13-3-4-16-17(6-13)26-10-25-16/h3-7H,8-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: NQVKLYMHLKBQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.229521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.485092
• LogD (pH = 7.4): 1.4301382
• Log P: 1.4885689
• 摩尔折射率: 106.8627 cm^3
• 极化性: 35.61229 Å^3
• 极化表面积: 94.06 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.23
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5