4-[4-(2H-1,3-benzodioxol-5-yl)phenyl]-2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridine

• ChemBase编号: 614128
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c1(c2c(c3ccc(c4cc5c(OCO5)cc4)cc3)ccnc2C)nn[nH]n1
• Canonical SMILES: Cc1nccc(c1c1n[nH]nn1)c1ccc(cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15N5O2/c1-12-19(20-22-24-25-23-20)16(8-9-21-12)14-4-2-13(3-5-14)15-6-7-17-18(10-15)27-11-26-17/h2-10H,11H2,1H3,(H,22,23,24,25)
• InChIKey: YRDYWMRVGPMSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-yl)phenyl]-2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-yl)phenyl]-2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• 别名: 4-[4-(1,3-benzodioxol-5-yl)phenyl]-2-methyl-3-(2H-tetrazol-5-yl)pyridine

理论计算性质

JChem

• Acid pKa: 7.2519116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8107274
• LogD (pH = 7.4): 3.5551107
• Log P: 3.9205842
• 摩尔折射率: 111.8941 cm^3
• 极化性: 40.919807 Å^3
• 极化表面积: 85.81 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 3