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

• ChemBase编号: 326892
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H15ClN4O/c20-14-6-3-5-11-13-10-24(9-8-15(13)21-17(11)14)19(25)18-12-4-1-2-7-16(12)22-23-18/h1-7,21H,8-10H2,(H,22,23)
• InChIKey: LYEGYKAFYFKEDR-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-indazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indazole
• 别名: 6-chloro-2-(1H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 10.192564
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1386096
• LogD (pH = 7.4): 3.1379359
• Log P: 3.1386185
• 摩尔折射率: 98.3743 cm^3
• 极化性: 38.963135 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: 2.75
• LOG S: -5.22
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1