1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 346795
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(CN2CC(CN(C(=O)c3cscc3)CC2)O)cnc1)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cscc1)Cc1cncn1C1CC1
• InChI: InChI=1S/C17H22N4O2S/c22-16-9-19(8-15-7-18-12-21(15)14-1-2-14)4-5-20(10-16)17(23)13-3-6-24-11-13/h3,6-7,11-12,14,16,22H,1-2,4-5,8-10H2
• InChIKey: HHHJEYPFNNYVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(3-thienylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4978613
• LogD (pH = 7.4): 0.40652102
• Log P: 0.48370966
• 摩尔折射率: 93.601 cm^3
• 极化性: 35.453197 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.48
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4