2-(dimethylamino)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 665237
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCSc1nc(n[nH]1)C)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H23N5OS/c1-12-19-16(21-20-12)24-9-8-18-15(23)17(22(2)3)10-13-6-4-5-7-14(13)11-17/h4-7H,8-11H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: ZPWFWMKGFYOBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.458984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06775334
• LogD (pH = 7.4): 1.756387
• Log P: 1.9732723
• 摩尔折射率: 99.1891 cm^3
• 极化性: 37.41684 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5