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

• ChemBase编号: 541530
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H26N6O/c1-17-20-6-2-3-7-21(20)27-22(17)16-29-13-9-19(10-14-29)30-23(8-12-26-30)28-24(31)18-5-4-11-25-15-18/h2-8,11-12,15,19,27H,9-10,13-14,16H2,1H3,(H,28,31)
• InChIKey: GSIWAOLZYUPPPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28077886
• LogD (pH = 7.4): 1.4625831
• Log P: 2.648073
• 摩尔折射率: 133.6602 cm^3
• 极化性: 47.187668 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.44
• LOG S: -5.33
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5