3-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 836753
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C17H17N5O2/c1-22(10-13-6-7-18-11-19-13)17(23)16-9-15(20-21-16)12-4-3-5-14(8-12)24-2/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: GJEZRRJFENZBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.329253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.25316
• LogD (pH = 7.4): 1.2483054
• Log P: 1.2532624
• 摩尔折射率: 90.4768 cm^3
• 极化性: 34.925964 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.53
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5