2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]acetamide

• ChemBase编号: 783592
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NC1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NC1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H31N5O/c1-4-20-16(2)24-26(17(20)3)15-21(27)23-19-8-6-11-25(12-9-19)14-18-7-5-10-22-13-18/h5,7,10,13,19H,4,6,8-9,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: GWEATPHRQHAFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]acetamide
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]acetamide
• 别名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-pyridinylmethyl)-4-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.215349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2405881
• LogD (pH = 7.4): 0.5133595
• Log P: 1.6357137
• 摩尔折射率: 119.6997 cm^3
• 极化性: 41.536377 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6