3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase编号: 792361
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N4O/c23-18(17-13-5-3-7-15(13)20-21-17)22-9-8-12-11-4-1-2-6-14(11)19-16(12)10-22/h1-2,4,6,19H,3,5,7-10H2,(H,20,21)
• InChIKey: FBQUHLDYYKQHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC传统名: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole
• 别名: 2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 13.901425
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5161726
• LogD (pH = 7.4): 2.5161762
• Log P: 2.5161765
• 摩尔折射率: 90.0441 cm^3
• 极化性: 34.205276 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.27
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1