5-{6-hydroxy-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 757911
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(C(=O)N2CC(CN(Cc3nc(n[nH]3)C)CC2)O)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C15H19N7O2/c1-10-18-14(20-19-10)9-21-2-3-22(8-12(23)7-21)15(24)13-4-11(5-16)6-17-13/h4,6,12,17,23H,2-3,7-9H2,1H3,(H,18,19,20)
• InChIKey: OVNZRVRUIXVCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-hydroxy-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{6-hydroxy-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• 别名: 5-({6-hydroxy-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.532311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9185058
• LogD (pH = 7.4): -0.79251426
• Log P: -0.7601083
• 摩尔折射率: 88.7258 cm^3
• 极化性: 32.53843 Å^3
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.74
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 3