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

• ChemBase编号: 445281
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)c2nccnc2)CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnccn1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O2/c24-14-10-22(9-13-7-15(21-20-13)12-1-2-12)5-6-23(11-14)17(25)16-8-18-3-4-19-16/h3-4,7-8,12,14,24H,1-2,5-6,9-11H2,(H,20,21)
• InChIKey: RFNKGNQJTOJCEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.171273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3061212
• LogD (pH = 7.4): -0.7178741
• Log P: -0.70164704
• 摩尔折射率: 92.4248 cm^3
• 极化性: 35.00375 Å^3
• 极化表面积: 98.24 Å^2