3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 488914
• 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(C2)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H22N4O/c1-12-13(2)21-22-16(12)7-8-19(24)23-10-9-15-14-5-3-4-6-17(14)20-18(15)11-23/h3-6,20H,7-11H2,1-2H3,(H,21,22)
• InChIKey: BHPRRCPVHGQUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.214031
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3699408
• LogD (pH = 7.4): 2.3701768
• Log P: 2.3701797
• 摩尔折射率: 95.9229 cm^3
• 极化性: 36.993217 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.92
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3