3-hydroxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 346323
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n12c(nnc1CCNC(=O)c1ncccc1O)CCNCC2
• Canonical SMILES: O=C(c1ncccc1O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C14H18N6O2/c21-10-2-1-5-16-13(10)14(22)17-7-4-12-19-18-11-3-6-15-8-9-20(11)12/h1-2,5,15,21H,3-4,6-9H2,(H,17,22)
• InChIKey: HBYLGLIJHNSQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.525753
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.057765
• LogD (pH = 7.4): -1.4841231
• Log P: -1.2680484
• 摩尔折射率: 81.4972 cm^3
• 极化性: 30.157661 Å^3
• 极化表面积: 104.96 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: 0.0
• LOG S: -2.71
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4