1-ethyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 665892
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H25N5/c1-2-22-15-17(12-18(22)13-19)14-21-9-4-16(5-10-21)6-11-23-8-3-7-20-23/h3,7-8,12,15-16H,2,4-6,9-11,14H2,1H3
• InChIKey: MERWFWSBLLXLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43603328
• LogD (pH = 7.4): 1.3199145
• Log P: 2.4160662
• 摩尔折射率: 104.5243 cm^3
• 极化性: 35.322742 Å^3
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.21
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 6