1-[4-(cyclobutylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 818055
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CN(CC2CCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1c[nH]nc1)CC1CCC1
• InChI: InChI=1S/C16H26N4O2/c21-15-11-19(10-13-2-1-3-13)6-7-20(12-15)16(22)5-4-14-8-17-18-9-14/h8-9,13,15,21H,1-7,10-12H2,(H,17,18)
• InChIKey: BHFYZZNMLJLSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclobutylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1-(cyclobutylmethyl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.09261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4846127
• LogD (pH = 7.4): -0.74541086
• Log P: 0.44208685
• 摩尔折射率: 85.8252 cm^3
• 极化性: 32.983936 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.82
• LOG S: -2.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5