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

• ChemBase编号: 327989
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-18(2,3)17(26)21-15-5-9-20-24(15)14-6-11-22(12-7-14)16(25)13-23-10-4-8-19-23/h4-5,8-10,14H,6-7,11-13H2,1-3H3,(H,21,26)
• InChIKey: NODWVXNPZKJVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(1H-pyrazol-1-ylacetyl)-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): 0.88359284
• LogD (pH = 7.4): 0.88377625
• Log P: 0.88377905
• 摩尔折射率: 120.9047 cm^3
• 极化性: 37.349293 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.99
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5