N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide

• ChemBase编号: 359933
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)c1ncc(nc1)O)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C15H14ClN5O2/c1-21(15(23)12-7-18-14(22)8-17-12)5-4-13-19-10-3-2-9(16)6-11(10)20-13/h2-3,6-8H,4-5H2,1H3,(H,18,22)(H,19,20)
• InChIKey: AFDXPGIYTNNPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-5-hydroxy-N-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6944475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2854737
• LogD (pH = 7.4): 1.4331027
• Log P: 1.4375911
• 摩尔折射率: 84.8927 cm^3
• 极化性: 33.320118 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.14
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4