N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-methyl-2-phenylpiperazine-1-carboxamide

• ChemBase编号: 543747
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(NC(=O)N2C(CN(CC2)C)c2ccccc2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1c1ccccc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-5-16-14(2)18(23(4)21-16)20-19(25)24-12-11-22(3)13-17(24)15-9-7-6-8-10-15/h6-10,17H,5,11-13H2,1-4H3,(H,20,25)
• InChIKey: PAGRDCYJKRCUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-methyl-2-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-methyl-2-phenylpiperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-methyl-2-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.774837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2966061
• LogD (pH = 7.4): 2.6693878
• Log P: 2.8186011
• 摩尔折射率: 112.1403 cm^3
• 极化性: 38.035957 Å^3
• 极化表面积: 53.4 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: 2.57
• LOG S: -3.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3