5-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 773166
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c([nH]c3c2cccc3C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C21H21N5O/c1-13-5-3-6-14-15-12-26(10-8-16(15)22-20(13)14)21(27)18-11-17(23-24-18)19-7-4-9-25(19)2/h3-7,9,11,22H,8,10,12H2,1-2H3,(H,23,24)
• InChIKey: MKLNQKWGXXJXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.342676
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8198335
• LogD (pH = 7.4): 2.8150983
• Log P: 2.819905
• 摩尔折射率: 106.8297 cm^3
• 极化性: 41.774876 Å^3
• 极化表面积: 69.71 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: 1.66
• LOG S: -3.24
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 2