N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 734478
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cn(nc1)CC)C(=O)NCC1CN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O/c1-2-24-14-18(11-22-24)19(25)21-10-15-7-8-23(12-15)13-17-6-4-3-5-16(17)9-20/h3-6,11,14-15H,2,7-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: DVZLMZVQTMLSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-1-ethylpyrazole-4-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66146916
• LogD (pH = 7.4): 1.0369767
• Log P: 1.4971944
• 摩尔折射率: 109.5886 cm^3
• 极化性: 36.84566 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: 1.06
• LOG S: -2.83
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6