4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 399396
• 分子式: C11H11ClN4O
• 平均质量: 250.68424
• 单一同位素质量: 250.06213867
• SMILES: c1(cc(c[nH]1)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C11H11ClN4O/c1-7-3-14-9(5-13-7)6-16-11(17)10-2-8(12)4-15-10/h2-5,15H,6H2,1H3,(H,16,17)
• InChIKey: WTROTPDQHNQMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.157472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15344715
• LogD (pH = 7.4): 0.15345491
• Log P: 0.15346241
• 摩尔折射率: 63.8423 cm^3
• 极化性: 24.221136 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3