N-(1-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 382235
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C24H33N5O/c1-16-7-6-8-19-17(2)20(26-22(16)19)15-28-13-10-18(11-14-28)29-21(9-12-25-29)27-23(30)24(3,4)5/h6-9,12,18,26H,10-11,13-15H2,1-5H3,(H,27,30)
• InChIKey: MKDKFPDDEPVIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4038053
• LogD (pH = 7.4): 3.1444685
• Log P: 4.3245287
• 摩尔折射率: 133.8902 cm^3
• 极化性: 47.654556 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -6.16
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5