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

• ChemBase编号: 640605
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1n[nH]c(c1)COC)c2
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C14H16N6O2/c1-20-13-4-3-9(5-12(13)18-19-20)14(21)15-7-10-6-11(8-22-2)17-16-10/h3-6H,7-8H2,1-2H3,(H,15,21)(H,16,17)
• InChIKey: SFRJRPFZSYJKJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.777709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40514207
• LogD (pH = 7.4): 0.40516323
• Log P: 0.40518147
• 摩尔折射率: 92.4716 cm^3
• 极化性: 30.997173 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.75
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5