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

• ChemBase编号: 423094
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c(nns1)C)CN(Cc1cc(C(=O)Nc2cn(nc2)C)ccc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H20N6OS/c1-12-16(25-21-20-12)11-22(2)9-13-5-4-6-14(7-13)17(24)19-15-8-18-23(3)10-15/h4-8,10H,9,11H2,1-3H3,(H,19,24)
• InChIKey: ROYDWDIJIMKCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0150123
• LogD (pH = 7.4): 1.9650805
• Log P: 2.0114079
• 摩尔折射率: 112.3238 cm^3
• 极化性: 36.856255 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6