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

• ChemBase编号: 318785
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(c(C#N)ccs1)NC(=O)c1cc(CN(Cc2n(cnn2)C)C)ccc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1cccc(c1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C18H18N6OS/c1-23(11-16-22-20-12-24(16)2)10-13-4-3-5-14(8-13)17(25)21-18-15(9-19)6-7-26-18/h3-8,12H,10-11H2,1-2H3,(H,21,25)
• InChIKey: DJRZFHQHUAKQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.195543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2988708
• LogD (pH = 7.4): 1.7414634
• Log P: 1.7514554
• 摩尔折射率: 104.1288 cm^3
• 极化性: 37.791527 Å^3
• 极化表面积: 86.84 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: -0.05
• LOG S: -3.4
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 6