7-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-indole

• ChemBase编号: 665427
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c2[nH]ccc2ccc1
• Canonical SMILES: [nH]1nc2c(c1)CN(CC2)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C15H16N4/c1-2-11-4-6-16-15(11)12(3-1)9-19-7-5-14-13(10-19)8-17-18-14/h1-4,6,8,16H,5,7,9-10H2,(H,17,18)
• InChIKey: ZUNAHCZLZUNBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-indole
• IUPAC传统名: 7-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-indole
• 别名: 5-(1H-indol-7-ylmethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.76469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.16586493
• LogD (pH = 7.4): 1.5652945
• Log P: 2.1117737
• 摩尔折射率: 76.719 cm^3
• 极化性: 30.05379 Å^3
• 极化表面积: 47.71 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: 1.52
• LOG S: -1.33
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 2