6-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-ethyl-1H-indole

• ChemBase编号: 429195
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2n(ccc2cc1)CC)C1CC1
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C20H24N4/c1-2-24-10-7-15-4-3-14(11-19(15)24)12-23-9-8-18-17(13-23)20(22-21-18)16-5-6-16/h3-4,7,10-11,16H,2,5-6,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: IMSHAJHLSREJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-ethyl-1H-indole
• IUPAC传统名: 6-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-ethylindole
• 别名: 3-cyclopropyl-5-[(1-ethyl-1H-indol-6-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1735281
• LogD (pH = 7.4): 2.850045
• Log P: 3.2649002
• 摩尔折射率: 98.9207 cm^3
• 极化性: 38.377327 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.52
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4