2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 828194
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-4-19-16(2)22-25(17(19)3)15-20(26)24-10-6-9-23(11-12-24)14-18-7-5-8-21-13-18/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: WGPHGTGLFPROEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64973223
• LogD (pH = 7.4): 0.93411046
• Log P: 1.2223003
• 摩尔折射率: 115.4162 cm^3
• 极化性: 39.69445 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5