2-[benzyl(methyl)amino]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 718401
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)NC(Cn2ncnc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CC(NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)Cn1cncn1
• InChI: InChI=1S/C23H27N5O/c1-18(14-28-17-24-16-25-28)26-22(29)23(12-20-10-6-7-11-21(20)13-23)27(2)15-19-8-4-3-5-9-19/h3-11,16-18H,12-15H2,1-2H3,(H,26,29)
• InChIKey: NZVGUMFCJFUASM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5012202
• LogD (pH = 7.4): 2.275283
• Log P: 3.1099327
• 摩尔折射率: 126.3767 cm^3
• 极化性: 44.022316 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7