5-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 713293
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc([nH]n1)N)C(=O)N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1n[nH]c(c1)N)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O3/c1-13-2-4-14(5-3-13)10-24(20(25)16-9-19(21)23-22-16)11-15-6-7-17-18(8-15)27-12-26-17/h2-9H,10-12H2,1H3,(H3,21,22,23)
• InChIKey: QOTGWLRPVQZPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylbenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8071716
• LogD (pH = 7.4): 2.8069816
• Log P: 2.8072388
• 摩尔折射率: 102.2322 cm^3
• 极化性: 38.219524 Å^3
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.618177
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2