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

• ChemBase编号: 761726
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1cnnc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-27(13-11-19-7-3-2-4-8-19)23(15-20-9-5-6-10-21(20)16-23)22(29)24-12-14-28-17-25-26-18-28/h2-10,17-18H,11-16H2,1H3,(H,24,29)
• InChIKey: MPALSNRCHBAMGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4104618
• LogD (pH = 7.4): 1.3543148
• Log P: 2.385433
• 摩尔折射率: 116.7031 cm^3
• 极化性: 43.95604 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8