N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

• ChemBase编号: 535696
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-14(3)20(13(2)22-25)21-18(26)12-23-9-15-8-16(11-23)17-6-5-7-19(27)24(17)10-15/h5-7,15-16H,4,8-12H2,1-3H3,(H,21,26)
• InChIKey: ZFOLDGZZIIJLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1253301
• LogD (pH = 7.4): 0.04619131
• Log P: 0.13107905
• 摩尔折射率: 119.9781 cm^3
• 极化性: 39.48023 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4