2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 397554
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1(c(nc(n1)C)Cc1c(cc2c(c1)OCCO2)Cl)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1cc2OCCOc2cc1Cl)c1ccccn1
• InChI: InChI=1S/C17H15ClN4O2/c1-11-20-17(22(21-11)16-4-2-3-5-19-16)9-12-8-14-15(10-13(12)18)24-7-6-23-14/h2-5,8,10H,6-7,9H2,1H3
• InChIKey: PBRSIHQWCCLFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2418253
• LogD (pH = 7.4): 3.2419531
• Log P: 3.2419548
• 摩尔折射率: 91.2996 cm^3
• 极化性: 34.28462 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.36
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3