N-[3-(2-chlorophenoxy)propyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 345162
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: n1(c2nc(C(=O)N(CCCOc3c(Cl)cccc3)C)ccc2)cnnc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)n1cnnc1)CCCOc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-23(10-5-11-26-16-8-3-2-6-14(16)19)18(25)15-7-4-9-17(22-15)24-12-20-21-13-24/h2-4,6-9,12-13H,5,10-11H2,1H3
• InChIKey: LQYRKSCZEUAGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1445386
• LogD (pH = 7.4): 2.1446393
• Log P: 2.1446404
• 摩尔折射率: 111.1014 cm^3
• 极化性: 37.37251 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7