2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 830752
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H24N4O/c1-14-11-16(19)22(20-14)12-17(23)21-10-6-9-18(2,13-21)15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-13,19H2,1-2H3
• InChIKey: JFIWQDJSDZNHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 64.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6155322
• LogD (pH = 7.4): 1.6380825
• Log P: 1.6383777
• 摩尔折射率: 102.3135 cm^3
• 极化性: 34.835358 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3