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

• ChemBase编号: 624256
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1n[nH]cc1)C2
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H13ClN4O/c16-11-3-1-2-9-10-8-20(7-5-12(10)18-14(9)11)15(21)13-4-6-17-19-13/h1-4,6,18H,5,7-8H2,(H,17,19)
• InChIKey: RMMJLVJDMOTFOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.295954
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1197317
• LogD (pH = 7.4): 2.119193
• Log P: 2.1197405
• 摩尔折射率: 82.0466 cm^3
• 极化性: 31.450657 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: 1.25
• LOG S: -2.46
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1