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

• ChemBase编号: 336614
• 分子式: C25H26ClN5O
• 平均质量: 447.95984
• 单一同位素质量: 447.18258816
• SMILES: c1(n(ncc1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26ClN5O/c1-17-21(19-6-3-5-9-23(19)28-17)16-30-14-11-18(12-15-30)31-24(10-13-27-31)29-25(32)20-7-2-4-8-22(20)26/h2-10,13,18,28H,11-12,14-16H2,1H3,(H,29,32)
• InChIKey: YIKCIOIWHMKOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9197788
• LogD (pH = 7.4): 2.3651228
• Log P: 4.235929
• 摩尔折射率: 140.8529 cm^3
• 极化性: 49.954285 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: 3.36
• LOG S: -6.49
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5