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

• ChemBase编号: 439482
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCCc1cn[nH]c1
• InChI: InChI=1S/C21H28N4O/c26-21(8-3-5-17-15-22-23-16-17)25-10-4-9-24(11-12-25)20-13-18-6-1-2-7-19(18)14-20/h1-2,6-7,15-16,20H,3-5,8-14H2,(H,22,23)
• InChIKey: JBQYTJWGDRSOOV-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-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54411954
• LogD (pH = 7.4): 1.1681961
• Log P: 2.4645941
• 摩尔折射率: 105.1335 cm^3
• 极化性: 39.95118 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5