N-[2-(dimethylamino)ethyl]-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 446361
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1nc2c(n1C)ccc(C(=O)N(Cc1c(ccs1)C)CCN(C)C)c2
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)nnn2C)Cc1sccc1C)C
• InChI: InChI=1S/C18H23N5OS/c1-13-7-10-25-17(13)12-23(9-8-21(2)3)18(24)14-5-6-16-15(11-14)19-20-22(16)4/h5-7,10-11H,8-9,12H2,1-4H3
• InChIKey: PLENZMPQNHWJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(3-methyl-2-thienyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.038510855
• LogD (pH = 7.4): 1.7939767
• Log P: 2.8923712
• 摩尔折射率: 112.7087 cm^3
• 极化性: 39.098896 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6