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

• ChemBase编号: 534112
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1n[nH]c3c1CCCCC3)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-19-25(17-8-4-5-9-18(17)27-19)11-13-10-24(23-20-13)12-16-14-6-2-1-3-7-15(14)21-22-16/h4-5,8-10H,1-3,6-7,11-12H2,(H,21,22)
• InChIKey: ZXHKQKMEWFFXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.958955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8191512
• LogD (pH = 7.4): 2.819661
• Log P: 2.8196673
• 摩尔折射率: 110.6234 cm^3
• 极化性: 37.190434 Å^3
• 极化表面积: 88.93 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: 2.48
• LOG S: -3.98
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 4