N-[(3-chlorophenyl)methyl]-5-hydroxy-N-propylpyrazine-2-carboxamide

• ChemBase编号: 368736
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: C(=O)(c1ncc(nc1)O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(cn1)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClN3O2/c1-2-6-19(10-11-4-3-5-12(16)7-11)15(21)13-8-18-14(20)9-17-13/h3-5,7-9H,2,6,10H2,1H3,(H,18,20)
• InChIKey: FYPNHGFLHUBNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-5-hydroxy-N-propylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-5-hydroxy-N-propylpyrazine-2-carboxamide
• 别名: N-(3-chlorobenzyl)-5-hydroxy-N-propylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.692274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7204566
• LogD (pH = 7.4): 2.7183065
• Log P: 2.720484
• 摩尔折射率: 81.2284 cm^3
• 极化性: 30.841602 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5