N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 315653
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN(Cc2c(nns2)C)C)cc1
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc(cc1)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C17H21N7OS/c1-11-15(26-22-20-11)10-23(3)9-13-5-7-14(8-6-13)16(25)19-17-18-12(2)24(4)21-17/h5-8H,9-10H2,1-4H3,(H,19,21,25)
• InChIKey: XMSVHZABIISPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.992568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84214425
• LogD (pH = 7.4): 2.0363073
• Log P: 2.1267388
• 摩尔折射率: 115.8846 cm^3
• 极化性: 37.762424 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6