2,2-dimethyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 623715
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-15-6-5-7-16(22-15)14-24-12-9-17(10-13-24)25-18(8-11-21-25)23-19(26)20(2,3)4/h5-8,11,17H,9-10,12-14H2,1-4H3,(H,23,26)
• InChIKey: SXGBNUKMPJCKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34848908
• LogD (pH = 7.4): 1.9566369
• Log P: 2.2740924
• 摩尔折射率: 114.7562 cm^3
• 极化性: 39.766735 Å^3
• 极化表面积: 63.05 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: 1.77
• LOG S: -4.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5