1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 702706
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c12ccn(c1cccc2CN1CCC(c2n[nH]cc2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4/c1-2-23-13-9-17-16(4-3-5-19(17)23)14-22-11-7-15(8-12-22)18-6-10-20-21-18/h3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3,(H,20,21)
• InChIKey: YESLUIAQJMRTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}indole
• 别名: 1-ethyl-4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.039046105
• LogD (pH = 7.4): 1.3650062
• Log P: 3.299145
• 摩尔折射率: 95.4076 cm^3
• 极化性: 37.359962 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: 2.79
• LOG S: -2.82
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4