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

• ChemBase编号: 706833
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N5O/c1-18-22(21-9-5-6-10-23(21)27-18)17-29-15-12-20(13-16-29)30-24(11-14-26-30)28-25(31)19-7-3-2-4-8-19/h2-11,14,20,27H,12-13,15-17H2,1H3,(H,28,31)
• InChIKey: DASWBWZZNHJJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 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: 14.142133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31571367
• LogD (pH = 7.4): 1.7610222
• Log P: 3.6318843
• 摩尔折射率: 136.0481 cm^3
• 极化性: 48.103317 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: 3.46
• LOG S: -5.95
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5