2-(dimethylamino)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 529100
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1cnnc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cnnc1)C
• InChI: InChI=1S/C16H21N5O/c1-20(2)16(9-13-5-3-4-6-14(13)10-16)15(22)17-7-8-21-11-18-19-12-21/h3-6,11-12H,7-10H2,1-2H3,(H,17,22)
• InChIKey: UISSHBOENLQWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.882606
• LogD (pH = 7.4): -0.15697338
• Log P: 0.37229854
• 摩尔折射率: 87.3355 cm^3
• 极化性: 32.592426 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5