(1S,9S)-11-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 541925
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20N4O2S/c1-12-5-6-18(27-12)15-8-16(22-21-15)20(26)23-9-13-7-14(11-23)17-3-2-4-19(25)24(17)10-13/h2-6,8,13-14H,7,9-11H2,1H3,(H,21,22)
• InChIKey: YGGPHSBQQAXFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.964427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8643827
• LogD (pH = 7.4): 1.8531405
• Log P: 1.8645327
• 摩尔折射率: 107.44 cm^3
• 极化性: 40.156685 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2