8-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 711752
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(nc(n[nH]1)C1CC1)c1c2c(nc3c1CCC3)onc2C
• Canonical SMILES: Cc1noc2c1c(c1[nH]nc(n1)C1CC1)c1c(n2)CCC1
• InChI: InChI=1S/C15H15N5O/c1-7-11-12(14-17-13(18-19-14)8-5-6-8)9-3-2-4-10(9)16-15(11)21-20-7/h8H,2-6H2,1H3,(H,17,18,19)
• InChIKey: ANHXEMREJAZLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 8-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• Acid pKa: 7.597581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6711457
• LogD (pH = 7.4): 2.4688447
• Log P: 2.6745453
• 摩尔折射率: 88.659 cm^3
• 极化性: 29.600945 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.58
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2