3-methyl-5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase编号: 701524
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1[nH]nc(c1)C)C2C(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O/c1-11(2)18-17-14(13-6-4-5-7-15(13)20-17)8-9-23(18)19(24)16-10-12(3)21-22-16/h4-7,10-11,18,20H,8-9H2,1-3H3,(H,21,22)
• InChIKey: BMJIAVJNQOTUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-5-methyl-2H-pyrazole
• 别名: 1-isopropyl-2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.83698
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.713807
• LogD (pH = 7.4): 2.7124403
• Log P: 2.7139885
• 摩尔折射率: 95.3868 cm^3
• 极化性: 36.85803 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: 3.52
• LOG S: -4.56
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2