(1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 779398
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n12c([C@@H]3CN(Cc4nn5c(c4)CNCC5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H23N5O/c24-18-3-1-2-17-14-6-13(10-22(17)18)9-21(11-14)12-15-7-16-8-19-4-5-23(16)20-15/h1-3,7,13-14,19H,4-6,8-12H2/t13-,14+/m1/s1
• InChIKey: FZHIUJMSLFFWEJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2046423
• LogD (pH = 7.4): -1.0879364
• Log P: -0.3561756
• 摩尔折射率: 106.3733 cm^3
• 极化性: 35.53756 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.09
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 2