3,5-dimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 314554
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H26N4O/c1-14-4-5-19-18(10-14)16(3)20(23-19)21(26)24-8-6-17(7-9-24)13-25-12-15(2)11-22-25/h4-5,10-12,17,23H,6-9,13H2,1-3H3
• InChIKey: AQESFCYOENZXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,5-dimethyl-2-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.748713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5284853
• LogD (pH = 7.4): 3.5286071
• Log P: 3.5286088
• 摩尔折射率: 116.2598 cm^3
• 极化性: 40.315353 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.54
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3