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

• ChemBase编号: 605249
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(19-7-6-17(2)28-19)9-13-25-14-10-18(11-15-25)26-20(8-12-23-26)24-21(27)22(3,4)5/h6-8,12,16,18H,9-11,13-15H2,1-5H3,(H,24,27)
• InChIKey: QERPTGNFCKIYGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.99

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.378467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32191458
• LogD (pH = 7.4): 1.9506046
• Log P: 3.4810262
• 摩尔折射率: 124.366 cm^3
• 极化性: 42.981155 Å^3
• 极化表面积: 63.3 Å^2