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

• ChemBase编号: 433646
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1ncccc1O)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ncccc1O)C
• InChI: InChI=1S/C16H22N6O2/c1-10(2)13(19-16(24)14-11(23)4-3-6-18-14)15-21-20-12-5-7-17-8-9-22(12)15/h3-4,6,10,13,17,23H,5,7-9H2,1-2H3,(H,19,24)
• InChIKey: CMCYFXZHQSNOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5162897
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8299785
• LogD (pH = 7.4): -0.25876713
• Log P: -0.046568967
• 摩尔折射率: 90.2873 cm^3
• 极化性: 33.819294 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: 1.06
• LOG S: -2.51
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4