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

• ChemBase编号: 776967
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1nc2c(n1C)ccc(C(=O)NC(c1c(n3nccc3)cccc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H18N6O/c1-13(15-6-3-4-7-17(15)25-11-5-10-20-25)21-19(26)14-8-9-18-16(12-14)22-23-24(18)2/h3-13H,1-2H3,(H,21,26)
• InChIKey: FFAILPIMFWFGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7260835
• LogD (pH = 7.4): 2.7261405
• Log P: 2.7261412
• 摩尔折射率: 110.6423 cm^3
• 极化性: 38.722694 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4