3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 731894
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• 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/C19H19ClN4O/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/h3,5-6,21H,1-2,4,7-10H2,(H,22,23)
• InChIKey: AAOATRKWTSAHJI-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}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 6-chloro-2-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 13.814579
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3360844
• LogD (pH = 7.4): 3.3360882
• Log P: 3.3360884
• 摩尔折射率: 99.5603 cm^3
• 极化性: 37.927914 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: 2.94
• LOG S: -4.3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1