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

• ChemBase编号: 757165
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-4-14-8-15(20-19-14)18(24)21-9-12-7-13(11-21)16-5-3-6-17(23)22(16)10-12/h3,5-6,8,12-13H,2,4,7,9-11H2,1H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: UTSJLRFDJWGMJN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-propyl-1H-pyrazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(5-propyl-2H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(3-propyl-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

• 质子供体: 1
• LogD (pH = 5.5): 0.68477803
• LogD (pH = 7.4): 0.6831107
• Log P: 0.6849229
• 摩尔折射率: 94.549 cm^3
• 极化性: 34.23747 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.7682495
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.04
• LOG S: -3.77
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3