1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 412342
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCCn1ncnc1
• InChI: InChI=1S/C20H27N5O/c26-20(7-3-10-25-16-21-15-22-25)24-9-4-8-23(11-12-24)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,15-16,19H,3-4,7-14H2
• InChIKey: JZQPYDIMYRVUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6302929
• LogD (pH = 7.4): 0.082122855
• Log P: 1.3785222
• 摩尔折射率: 114.553 cm^3
• 极化性: 39.0675 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: 1.72
• LOG S: -3.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5