2,2-dimethyl-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 347192
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cn1ccc(n1)C
• InChI: InChI=1S/C19H28N6O2/c1-14-6-12-24(22-14)13-17(26)23-10-7-15(8-11-23)25-16(5-9-20-25)21-18(27)19(2,3)4/h5-6,9,12,15H,7-8,10-11,13H2,1-4H3,(H,21,27)
• InChIKey: BKBVFZZGZXSYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.0141897
• LogD (pH = 7.4): 1.0151367
• Log P: 1.0151492
• 摩尔折射率: 125.4962 cm^3
• 极化性: 39.10618 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: 0.57
• LOG S: -5.04
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5