2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 544502
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H23N5O/c1-13-10-16(18)22(19-13)12-17(23)21-9-8-20(2)15(11-21)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12,18H2,1-2H3
• InChIKey: INOHPCLJXLYCDH-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-methyl-3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 3-methyl-1-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0193474
• LogD (pH = 7.4): 0.3877254
• Log P: 0.5425937
• 摩尔折射率: 101.5397 cm^3
• 极化性: 34.519226 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 1.21
• LOG S: -2.52
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 3