1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 592554
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)c2sccc2)CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccs1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N4O2S/c22-14-10-20(9-13-8-15(19-18-13)12-3-4-12)5-6-21(11-14)17(23)16-2-1-7-24-16/h1-2,7-8,12,14,22H,3-6,9-11H2,(H,18,19)
• InChIKey: VZDSFUBMTYHJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-thienylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.171291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7520864
• LogD (pH = 7.4): 1.2487227
• Log P: 1.2607288
• 摩尔折射率: 94.0005 cm^3
• 极化性: 35.45294 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4