4-(6-ethylpyrimidin-4-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 697868
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H23N7O/c1-2-16-13-19(22-14-21-16)26-8-10-27(11-9-26)20(28)24-17-5-3-4-15(12-17)18-6-7-23-25-18/h3-7,12-14H,2,8-11H2,1H3,(H,23,25)(H,24,28)
• InChIKey: PPFRTMLUJJCGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.914407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9862092
• LogD (pH = 7.4): 2.4271839
• Log P: 2.4372663
• 摩尔折射率: 110.837 cm^3
• 极化性: 41.42948 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.11
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4