N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 484448
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H17N5OS/c1-7-4-5-11-10(6-7)8(2)12(18-11)13(21)17-9(3)14-19-20-15(16)22-14/h4-6,9,18H,1-3H3,(H2,16,20)(H,17,21)
• InChIKey: CXFLNTPKOOYDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.611753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0899396
• LogD (pH = 7.4): 2.0899417
• Log P: 2.089942
• 摩尔折射率: 89.0179 cm^3
• 极化性: 33.224865 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.92
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3