7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 510085
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n12c(nnc1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C16H22N4O3/c1-21-13-5-4-12(15(22-2)16(13)23-3)10-19-7-6-14-18-17-11-20(14)9-8-19/h4-5,11H,6-10H2,1-3H3
• InChIKey: JMGXWECFUOXQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,3,4-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2495986
• LogD (pH = 7.4): 0.23832269
• Log P: 0.44951054
• 摩尔折射率: 88.728 cm^3
• 极化性: 33.28018 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.21
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 2