N-(1H-1,2,3-benzotriazol-5-yl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

• ChemBase编号: 452167
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1C(CN(c2c(OC)cccc2)CC1)C)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-13-12-24(17-5-3-4-6-18(17)27-2)9-10-25(13)19(26)20-14-7-8-15-16(11-14)22-23-21-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,26)(H,21,22,23)
• InChIKey: UCQPVZLUAXHYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.649253
• LogD (pH = 7.4): 2.62439
• Log P: 2.6499426
• 摩尔折射率: 104.8218 cm^3
• 极化性: 39.67358 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3