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

• ChemBase编号: 643080
• 分子式: C18H17N5OS2
• 平均质量: 383.49048
• 单一同位素质量: 383.08745219
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN(Cc2c(nns2)C)C)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN(Cc1snnc1C)C
• InChI: InChI=1S/C18H17N5OS2/c1-12-16(26-22-21-12)11-23(2)10-13-3-5-14(6-4-13)17(24)20-18-15(9-19)7-8-25-18/h3-8H,10-11H2,1-2H3,(H,20,24)
• InChIKey: QZIXDWHGWJFYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0975592
• LogD (pH = 7.4): 3.2949128
• Log P: 3.386082
• 摩尔折射率: 105.4077 cm^3
• 极化性: 38.79761 Å^3
• 极化表面积: 81.91 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: 1.45
• LOG S: -3.5
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6