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

• ChemBase编号: 819556
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(Cc2c(ccs2)C)C)ccc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C18H21N5OS/c1-13-7-8-25-16(13)11-22(2)10-14-5-4-6-15(9-14)17(24)20-18-19-12-23(3)21-18/h4-9,12H,10-11H2,1-3H3,(H,20,21,24)
• InChIKey: FXOWIHWCRKQYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.907047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97102076
• LogD (pH = 7.4): 2.7445977
• Log P: 3.5774298
• 摩尔折射率: 114.7014 cm^3
• 极化性: 37.683765 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6