N-cyclopropyl-2-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 491934
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(CC(=O)NC2CC2)CC(CN(CCc2c[nH]nc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CC(=O)NC1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C15H25N5O2/c21-14-9-19(4-3-12-7-16-17-8-12)5-6-20(10-14)11-15(22)18-13-1-2-13/h7-8,13-14,21H,1-6,9-11H2,(H,16,17)(H,18,22)
• InChIKey: OBCVRAUKHIQEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}acetamide
• 别名: N-cyclopropyl-2-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.423223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5141037
• LogD (pH = 7.4): -1.7325853
• Log P: -0.9154463
• 摩尔折射率: 85.0704 cm^3
• 极化性: 32.601414 Å^3
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.31
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 6