4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 643493
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c2c(n3nccc3)ccc(c2)OC)c1
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)Cc1nnc2n1CCCCC2)n1cccn1
• InChI: InChI=1S/C20H22N8O/c1-29-15-7-8-18(28-11-5-9-21-28)16(12-15)17-13-26(25-22-17)14-20-24-23-19-6-3-2-4-10-27(19)20/h5,7-9,11-13H,2-4,6,10,14H2,1H3
• InChIKey: KMQLUBRPYFYVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-({4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.162062
• LogD (pH = 7.4): 2.1630394
• Log P: 2.1630518
• 摩尔折射率: 121.4528 cm^3
• 极化性: 42.41927 Å^3
• 极化表面积: 88.47 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.58
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 5