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

• ChemBase编号: 397663
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n12c(nnc1CCN(C(=O)C1OCCCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)C1CCCCO1
• InChI: InChI=1S/C18H23N5O2/c24-18(15-5-1-2-11-25-15)22-8-6-16-20-21-17(23(16)10-9-22)12-14-4-3-7-19-13-14/h3-4,7,13,15H,1-2,5-6,8-12H2
• InChIKey: JVMDBKWLXHIFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(oxane-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 3-(pyridin-3-ylmethyl)-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10427363
• LogD (pH = 7.4): 0.05037916
• Log P: 0.052878547
• 摩尔折射率: 94.3434 cm^3
• 极化性: 35.603127 Å^3
• 极化表面积: 73.14 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: 0
• Log P: -0.53
• LOG S: -1.25
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3