3-methyl-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 785215
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)c1[nH]nc(c1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H19N5O/c1-11-5-4-6-14(7-11)10-22-16(12(2)9-18-22)19-17(23)15-8-13(3)20-21-15/h4-9H,10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: AODTZBJVTQRZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.549489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6889608
• LogD (pH = 7.4): 2.686159
• Log P: 2.689153
• 摩尔折射率: 102.5996 cm^3
• 极化性: 33.210148 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4