2-methoxy-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine

• ChemBase编号: 377441
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-17(8-5-12-22-20)21(27)25-13-11-19-24-23-18(26(19)15-14-25)10-9-16-6-3-2-4-7-16/h2-8,12H,9-11,13-15H2,1H3
• InChIKey: NXYIFCMVYJJGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• 别名: 7-[(2-methoxypyridin-3-yl)carbonyl]-3-(2-phenylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8996118
• LogD (pH = 7.4): 1.9001995
• Log P: 1.900207
• 摩尔折射率: 108.0509 cm^3
• 极化性: 40.083443 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5