1-(pent-2-yn-1-yl)-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 434495
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)N1CC(CN(CC1)CC#CCC)O
• Canonical SMILES: CCC#CCN1CCN(CC(C1)O)C(=O)c1n[nH]c(c1)n1cnnn1
• InChI: InChI=1S/C15H20N8O2/c1-2-3-4-5-21-6-7-22(10-12(24)9-21)15(25)13-8-14(18-17-13)23-11-16-19-20-23/h8,11-12,24H,2,5-7,9-10H2,1H3,(H,17,18)
• InChIKey: KSDBKINHRDIVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pent-2-yn-1-yl)-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(pent-2-yn-1-yl)-4-[5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-6-ol
• 别名: 1-pent-2-yn-1-yl-4-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-3-yl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.31332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3183643
• LogD (pH = 7.4): -0.25242206
• Log P: -0.18614565
• 摩尔折射率: 94.128 cm^3
• 极化性: 33.487244 Å^3
• 极化表面积: 116.06 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: 7
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.39
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 5