(1R,9S)-11-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 607277
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-10-15-16(20(2)19-10)18-17(24-15)21-7-11-6-12(9-21)13-4-3-5-14(23)22(13)8-11/h3-5,11-12H,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: WCICLCAFQVORJW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9R)-11-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-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: 0
• LogD (pH = 5.5): 1.3889394
• LogD (pH = 7.4): 1.3890324
• Log P: 1.3890336
• 摩尔折射率: 106.9625 cm^3
• 极化性: 35.24381 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.64
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1