4-(5-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 488941
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(n[nH]c1CCn1c(ncc1)c1cc2c(OC(C2)C)cc1)c1ccncc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-14-12-17-13-16(2-3-18(17)28-14)21-23-9-11-27(21)10-6-19-24-20(26-25-19)15-4-7-22-8-5-15/h2-5,7-9,11,13-14H,6,10,12H2,1H3,(H,24,25,26)
• InChIKey: UPGSJGICDWGWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 4-(5-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 10.021908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5625708
• LogD (pH = 7.4): 3.193593
• Log P: 3.21945
• 摩尔折射率: 127.9574 cm^3
• 极化性: 41.220215 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5