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

• ChemBase编号: 755488
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCn1cccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc(c1)C1=CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H21N5/c1-2-8-20-19(5-1)24-16-18(15-21-24)17-6-11-23(12-7-17)14-13-22-9-3-4-10-22/h1-6,8-10,15-16H,7,11-14H2
• InChIKey: NFMBEOQOLVVFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.035179183
• LogD (pH = 7.4): 1.6963028
• Log P: 2.9183047
• 摩尔折射率: 97.7325 cm^3
• 极化性: 36.594414 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.02
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5