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

• ChemBase编号: 544578
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN(Cc2c(nns2)C)C)ccc1
• Canonical SMILES: CN(Cc1snnc1C)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H22N6OS/c1-12-8-17(24(4)21-12)19-18(25)15-7-5-6-14(9-15)10-23(3)11-16-13(2)20-22-26-16/h5-9H,10-11H2,1-4H3,(H,19,25)
• InChIKey: DZDZCAAJYWCBGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2363819
• LogD (pH = 7.4): 2.1858852
• Log P: 2.232069
• 摩尔折射率: 116.1686 cm^3
• 极化性: 38.614536 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: 1.4
• LOG S: -3.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6