(1S,9S)-11-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 534237
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n12c([C@@H]3CN(Cc4sc(c5n[nH]cc5)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H20N4OS/c24-19-3-1-2-17-14-8-13(10-23(17)19)9-22(11-14)12-15-4-5-18(25-15)16-6-7-20-21-16/h1-7,13-14H,8-12H2,(H,20,21)
• InChIKey: XADWDIZIUIEBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 14.381214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1713961
• LogD (pH = 7.4): 0.37511134
• Log P: 2.0745146
• 摩尔折射率: 101.9612 cm^3
• 极化性: 38.916496 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3