1-benzyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,4-diazepan-6-ol

• ChemBase编号: 339822
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nnc2n1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-16-13-22(12-15-6-2-1-3-7-15)10-11-23(14-16)19(26)18-21-20-17-8-4-5-9-24(17)18/h1-3,6-7,16,25H,4-5,8-14H2
• InChIKey: CMYVKHKYRVGOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3469704
• LogD (pH = 7.4): 0.23795083
• Log P: 0.52943164
• 摩尔折射率: 101.0369 cm^3
• 极化性: 37.66169 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.18
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3