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

• ChemBase编号: 354949
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C1(C(=O)NC(c2ncn[nH]2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1ncn[nH]1)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16(20-23-15-24-26-20)25-21(28)22(12-18-10-6-7-11-19(18)13-22)27(2)14-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,25,28)(H,23,24,26)
• InChIKey: IHPPBXRJYCGURC-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-5-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.496989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5286353
• LogD (pH = 7.4): 2.2446082
• Log P: 2.548848
• 摩尔折射率: 111.0864 cm^3
• 极化性: 42.177128 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: 2.67
• LOG S: -3.08
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6