3-(3-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 595921
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCc1nccnc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H17N5O/c1-12-3-2-4-13(9-12)16-15(11-21-22-16)17(23)20-6-5-14-10-18-7-8-19-14/h2-4,7-11H,5-6H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NZADIUNKZPBCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methylphenyl)-N-[2-(2-pyrazinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 88.0019 cm^3
• 极化性: 34.17232 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.950401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5058094
• LogD (pH = 7.4): 1.5046437
• Log P: 1.5058562

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.81