N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 679526
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H18N6O/c1-12-4-3-5-14(8-12)11-25-18(9-13(2)23-25)20-19(26)15-6-7-16-17(10-15)22-24-21-16/h3-10H,11H2,1-2H3,(H,20,26)(H,21,22,24)
• InChIKey: PTQRUJSANXBGGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.059178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2778614
• LogD (pH = 7.4): 3.195825
• Log P: 3.2795827
• 摩尔折射率: 111.9936 cm^3
• 极化性: 38.07074 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.43
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4