2,2-dimethyl-N-(1-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 532174
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2ncccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19(27)23-17-7-11-22-25(17)16-8-12-24(13-9-16)18(26)14-15-6-4-5-10-21-15/h4-7,10-11,16H,8-9,12-14H2,1-3H3,(H,23,27)
• InChIKey: IQSSZYYTHNXBGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7565527
• LogD (pH = 7.4): 1.7835059
• Log P: 1.7838619
• 摩尔折射率: 114.6954 cm^3
• 极化性: 39.616413 Å^3
• 极化表面积: 80.12 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: 1.82
• LOG S: -4.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5