3-{2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1H-indole

• ChemBase编号: 675222
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(cn(nc1)C)C1=CCN(CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4/c1-22-14-17(13-21-22)15-6-9-23(10-7-15)11-8-16-12-20-19-5-3-2-4-18(16)19/h2-6,12-14,20H,7-11H2,1H3
• InChIKey: SHPRSEFKJMDNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1H-indole
• IUPAC传统名: 3-{2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}-1H-indole
• 别名: 3-{2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.164553
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20980003
• LogD (pH = 7.4): 1.45839
• Log P: 2.8901763
• 摩尔折射率: 106.8272 cm^3
• 极化性: 37.20947 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: 2.72
• LOG S: -2.75
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4