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

• ChemBase编号: 513212
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-17-15-22-25(16-17)10-7-21(26)24-9-4-8-23(11-12-24)20-13-18-5-2-3-6-19(18)14-20/h2-3,5-6,15-16,20H,4,7-14H2,1H3
• InChIKey: YKHIWVOSHITQIN-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]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71889067
• LogD (pH = 7.4): 0.9934045
• Log P: 2.289802
• 摩尔折射率: 115.6651 cm^3
• 极化性: 39.874104 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4