2-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 469936
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H21N5O/c29-23(21-16-7-5-10-18(16)26-27-21)28-13-11-15-14-6-1-2-8-17(14)25-20(15)22(28)19-9-3-4-12-24-19/h1-4,6,8-9,12,22,25H,5,7,10-11,13H2,(H,26,27)
• InChIKey: ZUOIJSXAQUPCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 1-(2-pyridinyl)-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: 13.846092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3109245
• LogD (pH = 7.4): 3.3163357
• Log P: 3.3164053
• 摩尔折射率: 111.7229 cm^3
• 极化性: 42.901184 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.75
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2