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

• ChemBase编号: 827242
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H24N4O3/c1-12-20(14(3)25)13(2)24(21-12)11-19(27)22-8-15-7-16(10-22)17-5-4-6-18(26)23(17)9-15/h4-6,15-16H,7-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: MAGRUAGJPRLEKD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67941993
• LogD (pH = 7.4): -0.678904
• Log P: -0.67889744
• 摩尔折射率: 115.0405 cm^3
• 极化性: 38.125618 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3