6-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 458955
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1nc(c[nH]1)CN1CC(CN(c2ncc(C(=O)N)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccc(cn1)C(=O)N)Cc1c[nH]nn1
• InChI: InChI=1S/C14H19N7O2/c15-14(23)10-1-2-13(16-5-10)21-4-3-20(8-12(22)9-21)7-11-6-17-19-18-11/h1-2,5-6,12,22H,3-4,7-9H2,(H2,15,23)(H,17,18,19)
• InChIKey: DJTVZUIRYSJJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: 6-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 8.820077
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7079027
• LogD (pH = 7.4): -0.8034814
• Log P: -0.7452471
• 摩尔折射率: 85.869 cm^3
• 极化性: 31.470148 Å^3
• 极化表面积: 124.26 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: 6
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.0
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 4