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

• ChemBase编号: 554012
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(n[nH]c1)CC)C2
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-2-14-11(8-19-21-14)17(23)22-7-6-15-12(9-22)10-4-3-5-13(18)16(10)20-15/h3-5,8,20H,2,6-7,9H2,1H3,(H,19,21)
• InChIKey: SGOMARJVCFHEFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502461
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5656383
• LogD (pH = 7.4): 2.5657601
• Log P: 2.5657961
• 摩尔折射率: 91.637 cm^3
• 极化性: 35.046265 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2