4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 829356
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C20H29N5O/c1-16-6-4-8-21-19(16)15-23-10-12-24(13-11-23)20(26)7-5-9-25-18(3)14-17(2)22-25/h4,6,8,14H,5,7,9-13,15H2,1-3H3
• InChIKey: XPGHAUHOSKDALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75018173
• LogD (pH = 7.4): 1.3101296
• Log P: 1.3249177
• 摩尔折射率: 114.882 cm^3
• 极化性: 39.697544 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.52
• LOG S: -1.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6