N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 652426
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)NC(c2cc(c(cc2)C)C)c2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-4-6-18-12-19(25-24-18)21(26)23-20(17-7-5-10-22-13-17)16-9-8-14(2)15(3)11-16/h5,7-13,20H,4,6H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: BLVDDNDJRHOFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(3-pyridinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.785237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8018522
• LogD (pH = 7.4): 3.863478
• Log P: 3.8661056
• 摩尔折射率: 104.2383 cm^3
• 极化性: 39.073544 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -3.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6