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

• ChemBase编号: 620652
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CC2)C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1c[nH]nc1C1CC1
• InChI: InChI=1S/C21H24N4O/c1-12(2)20-19-15(14-5-3-4-6-17(14)23-19)9-10-25(20)21(26)16-11-22-24-18(16)13-7-8-13/h3-6,11-13,20,23H,7-10H2,1-2H3,(H,22,24)
• InChIKey: QSYHQEIFJWGWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.141569
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5736732
• LogD (pH = 7.4): 3.573704
• Log P: 3.5737836
• 摩尔折射率: 102.9085 cm^3
• 极化性: 39.81066 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: 3.97
• LOG S: -5.13
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3