3-methyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 785111
• 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)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)15-22(27)24-21-7-11-23-26(21)19-9-13-25(14-10-19)12-8-17(3)20-6-5-18(4)28-20/h5-7,11,16-17,19H,8-10,12-15H2,1-4H3,(H,24,27)
• InChIKey: HTVDZXLYHNPGDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.045584552
• LogD (pH = 7.4): 1.5830406
• Log P: 3.1136134
• 摩尔折射率: 124.4401 cm^3
• 极化性: 42.98118 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.25
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7