2-methoxy-N-(1-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 448428
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H29N5O2/c1-29-17-19(21-7-3-5-9-23(21)29)18-30-15-12-20(13-16-30)31-25(11-14-27-31)28-26(32)22-8-4-6-10-24(22)33-2/h3-11,14,17,20H,12-13,15-16,18H2,1-2H3,(H,28,32)
• InChIKey: BJTKXFBFOMTTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2510847
• LogD (pH = 7.4): 1.7960725
• Log P: 3.4983277
• 摩尔折射率: 142.2583 cm^3
• 极化性: 50.601135 Å^3
• 极化表面积: 64.32 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.14
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5