N-methyl-4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 470468
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C(c1ccncn1)C
• InChI: InChI=1S/C17H17N5O/c1-12(15-7-9-18-11-19-15)22(2)17(23)14-5-3-13(4-6-14)16-8-10-20-21-16/h3-12H,1-2H3,(H,20,21)
• InChIKey: YSUNBGCQWLLOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-(1H-pyrazol-3-yl)-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: N-methyl-4-(1H-pyrazol-3-yl)-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.759057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0595262
• LogD (pH = 7.4): 2.0596945
• Log P: 2.059697
• 摩尔折射率: 88.63 cm^3
• 极化性: 34.2436 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.1
• LOG S: -2.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4