1-benzyl-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 719339
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)N(Cc2ncncc2)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C17H17N5O/c1-21(12-16-7-8-18-13-19-16)17(23)15-9-20-22(11-15)10-14-5-3-2-4-6-14/h2-9,11,13H,10,12H2,1H3
• InChIKey: JOROOYCLFVUYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-N-(pyrimidin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-benzyl-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3059715
• LogD (pH = 7.4): 1.3060056
• Log P: 1.3060061
• 摩尔折射率: 99.2005 cm^3
• 极化性: 32.81552 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5