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

• ChemBase编号: 316540
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1c2ccccc2n(c1C)C
• InChI: InChI=1S/C27H31N5O/c1-19-8-4-5-9-22(19)27(33)29-26-12-15-28-32(26)21-13-16-31(17-14-21)18-24-20(2)30(3)25-11-7-6-10-23(24)25/h4-12,15,21H,13-14,16-18H2,1-3H3,(H,29,33)
• InChIKey: WKVLPSUPYFSSKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0364695
• LogD (pH = 7.4): 2.4510849
• Log P: 4.368982
• 摩尔折射率: 145.986 cm^3
• 极化性: 51.633144 Å^3
• 极化表面积: 55.09 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.88
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5