2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 660212
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCC(CC1)c1n[nH]cc1C)N
• InChI: InChI=1S/C15H22N6O/c1-10-8-17-18-15(10)12-3-5-20(6-4-12)14(22)9-21-13(16)7-11(2)19-21/h7-8,12H,3-6,9,16H2,1-2H3,(H,17,18)
• InChIKey: XZNGRTGDHQZVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 3-methyl-1-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.106982104
• LogD (pH = 7.4): 0.12961538
• Log P: 0.12991165
• 摩尔折射率: 96.3231 cm^3
• 极化性: 31.593533 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.06
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 3