3-(3,5-dimethyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 388734
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(c(c1C)c1ccc(C(N2CCCCC2)C)cc1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1ccc(cc1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C21H30N4O/c1-15-21(17(3)25(23-15)14-11-20(22)26)19-9-7-18(8-10-19)16(2)24-12-5-4-6-13-24/h7-10,16H,4-6,11-14H2,1-3H3,(H2,22,26)
• InChIKey: VWKHFAZAESJZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazol-1-yl)propanamide
• 别名: 3-{3,5-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]-1H-pyrazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.38361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9312774
• LogD (pH = 7.4): 0.2004188
• Log P: 2.495654
• 摩尔折射率: 117.5485 cm^3
• 极化性: 42.056114 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6