2-(4-ethylpiperazin-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 355504
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCc2nc([nH]n2)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H28N6O/c1-3-25-8-10-26(11-9-25)20(12-16-6-4-5-7-17(16)13-20)19(27)21-14-18-22-15(2)23-24-18/h4-7H,3,8-14H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: XZKIEFFEGHUYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7517265
• LogD (pH = 7.4): 0.973734
• Log P: 1.2753476
• 摩尔折射率: 107.403 cm^3
• 极化性: 40.66677 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5