2-(cyclopent-1-en-1-yl)-1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 767779
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(cc([nH]1)CN1CC(CN(C(=O)CC2=CCCC2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1=CCCC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H28N4O2/c24-17-12-22(11-16-10-18(21-20-16)15-5-6-15)7-8-23(13-17)19(25)9-14-3-1-2-4-14/h3,10,15,17,24H,1-2,4-9,11-13H2,(H,20,21)
• InChIKey: ZYNJKGCRWUOJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-1-en-1-yl)-1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclopent-1-en-1-yl)-1-{4-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-(cyclopent-1-en-1-ylacetyl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.171596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.033445958
• LogD (pH = 7.4): 0.9080318
• Log P: 0.94562864
• 摩尔折射率: 98.4664 cm^3
• 极化性: 37.450184 Å^3
• 极化表面积: 72.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 72.46 Å^2