2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 635234
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(c(c2c1cccc2)CNCCSc1ncn[nH]1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C16H20N6OS/c1-11-13(8-18-6-7-24-16-19-10-20-21-16)12-4-2-3-5-14(12)22(11)9-15(17)23/h2-5,10,18H,6-9H2,1H3,(H2,17,23)(H,19,20,21)
• InChIKey: DDKXCNPRDAEQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.2225575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7973757
• LogD (pH = 7.4): -0.63139904
• Log P: -0.4816705
• 摩尔折射率: 97.7316 cm^3
• 极化性: 37.81833 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 8