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

• ChemBase编号: 440078
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20N4O3/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: ZTWNVZLVCDRBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[3-(5-methylfuran-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,9R)-11-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 8.666117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7010415
• LogD (pH = 7.4): 0.67898977
• Log P: 0.70133185
• 摩尔折射率: 103.0344 cm^3
• 极化性: 38.37465 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 2