4-cyano-N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 655898
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cnn(c1)C=C
• InChI: InChI=1S/C19H21N5O/c1-2-24-14-17(11-22-24)13-23-8-7-16(12-23)10-21-19(25)18-5-3-15(9-20)4-6-18/h2-6,11,14,16H,1,7-8,10,12-13H2,(H,21,25)
• InChIKey: YNXFVHNMKWUPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.54105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0142946
• LogD (pH = 7.4): 0.75967777
• Log P: 1.6450609
• 摩尔折射率: 108.5322 cm^3
• 极化性: 36.750713 Å^3
• 极化表面积: 73.95 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.88
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6