5-(1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-2-methoxypyridine

• ChemBase编号: 785478
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n[nH]c2c1CCCCC2)Cn1nnc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H20N6O/c1-24-17-8-7-12(9-18-17)15-10-23(22-21-15)11-16-13-5-3-2-4-6-14(13)19-20-16/h7-10H,2-6,11H2,1H3,(H,19,20)
• InChIKey: ZBNWZJJIFKDNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-2-methoxypyridine
• IUPAC传统名: 5-(1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,3-triazol-4-yl)-2-methoxypyridine
• 别名: 3-{[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.961047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0428543
• LogD (pH = 7.4): 3.0434575
• Log P: 3.0434651
• 摩尔折射率: 102.5949 cm^3
• 极化性: 35.31918 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.87
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4