2-(dimethylamino)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 497037
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(C(=O)NC(c2n(ncc2)C)CC)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-5-16(17-10-11-20-23(17)4)21-18(24)19(22(2)3)12-14-8-6-7-9-15(14)13-19/h6-11,16H,5,12-13H2,1-4H3,(H,21,24)
• InChIKey: VCWOBDWBDYXQSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.326593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18331741
• LogD (pH = 7.4): 1.9085801
• Log P: 2.437255
• 摩尔折射率: 107.5151 cm^3
• 极化性: 37.067093 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.03