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

• ChemBase编号: 387404
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C1(C(=O)NC(c2ncnn2C)CC(C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C1(Cc2c(C1)cccc2)N(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)10-17(18-21-13-22-25(18)5)23-19(26)20(24(3)4)11-15-8-6-7-9-16(15)12-20/h6-9,13-14,17H,10-12H2,1-5H3,(H,23,26)
• InChIKey: NBELONLVOWRCTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53383976
• LogD (pH = 7.4): 2.2590287
• Log P: 2.7876778
• 摩尔折射率: 115.3634 cm^3
• 极化性: 39.866524 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6