N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-9-methyl-9H-carbazole-3-carboxamide

• ChemBase编号: 837682
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1cc2c(n(c3c2cccc3)C)cc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccc2c(c1)c1ccccc1n2C)C
• InChI: InChI=1S/C21H23N5OS/c1-5-28-21-24-23-19(26(21)4)13(2)22-20(27)14-10-11-18-16(12-14)15-8-6-7-9-17(15)25(18)3/h6-13H,5H2,1-4H3,(H,22,27)
• InChIKey: YIXSIDHSHIDIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-9-methylcarbazole-3-carboxamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.924821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4655063
• LogD (pH = 7.4): 3.465533
• Log P: 3.4655335
• 摩尔折射率: 115.8752 cm^3
• 极化性: 45.376404 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -7.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4