N-methyl-3-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 667901
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-22(11-8-13-6-2-4-9-18-13)17(23)16-12-15(20-21-16)14-7-3-5-10-19-14/h2-7,9-10,12H,8,11H2,1H3,(H,20,21)
• InChIKey: XLNJATJWUQOIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-pyridin-2-yl-N-(2-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.5219623
• 摩尔折射率: 87.3629 cm^3
• 极化性: 34.258698 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.833059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4777738
• LogD (pH = 7.4): 1.5060345

Provided by Chembridge

• Log P: -0.4
• LOG S: -1.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1