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

• ChemBase编号: 663690
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C19H30N6O/c1-19(2,3)18(26)22-17-6-10-21-25(17)16-7-14-23(15-8-16)11-5-13-24-12-4-9-20-24/h4,6,9-10,12,16H,5,7-8,11,13-15H2,1-3H3,(H,22,26)
• InChIKey: SSPJBXJLABDLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4161698
• LogD (pH = 7.4): 0.11323014
• Log P: 1.8439904
• 摩尔折射率: 126.089 cm^3
• 极化性: 39.317966 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.58
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7