1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 491300
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2nn(cc2)C)CCCC1)C)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-13-15(14(2)22(4)19-13)8-9-18(24)23-11-6-5-7-17(23)16-10-12-21(3)20-16/h10,12,17H,5-9,11H2,1-4H3
• InChIKey: WKTVFEJYXIYCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7483337
• LogD (pH = 7.4): 1.750859
• Log P: 1.7508913
• 摩尔折射率: 117.1079 cm^3
• 极化性: 35.79747 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.75
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4