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

• ChemBase编号: 447043
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H19N5O/c1-13-4-3-5-15(8-13)11-25-19(14(2)10-23-25)24-20(26)16-6-7-17-18(9-16)22-12-21-17/h3-10,12H,11H2,1-2H3,(H,21,22)(H,24,26)
• InChIKey: OEYDFGVQDYTPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.584484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5591488
• LogD (pH = 7.4): 3.6189952
• Log P: 3.6198559
• 摩尔折射率: 113.3537 cm^3
• 极化性: 38.95817 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: 2.79
• LOG S: -4.1
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4