N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 692622
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H34N6O/c1-15-13-16(2)26(24-15)14-17(3)25-11-8-18(9-12-25)27-19(7-10-22-27)23-20(28)21(4,5)6/h7,10,13,17-18H,8-9,11-12,14H2,1-6H3,(H,23,28)
• InChIKey: UWVIDTRVSQVPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.37846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49529102
• LogD (pH = 7.4): 1.2110167
• Log P: 2.5315373
• 摩尔折射率: 135.3836 cm^3
• 极化性: 42.839905 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.33
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6