4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 477602
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cn(c(c2)C#N)CC)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H23N5/c1-4-21-11-15(8-17(21)9-18)10-20-6-5-16(12-20)22-14(3)7-13(2)19-22/h7-8,11,16H,4-6,10,12H2,1-3H3
• InChIKey: VESHIEAUYWLIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1-ethyl-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): -0.64797324
• LogD (pH = 7.4): 1.121223
• Log P: 1.8598223
• 摩尔折射率: 99.9041 cm^3
• 极化性: 33.319344 Å^3
• 极化表面积: 49.78 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.21
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 4