1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 372215
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(16-23-11-4-5-12-23)24-13-10-19-22-21-18(25(19)15-14-24)9-8-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2
• InChIKey: XKVJNEBUMHNRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-(2-phenylethyl)-7-(pyrrolidin-1-ylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2171826
• LogD (pH = 7.4): 0.52781934
• Log P: 1.1242148
• 摩尔折射率: 103.7306 cm^3
• 极化性: 39.076538 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5