N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 817849
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)NCC2CN(Cc3c(C#N)cccc3)CC2)c(ncs1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)c1scnc1C
• InChI: InChI=1S/C18H20N4OS/c1-13-17(24-12-21-13)18(23)20-9-14-6-7-22(10-14)11-16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,23)
• InChIKey: MNNRSHUCMNPYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49325618
• LogD (pH = 7.4): 1.1954695
• Log P: 1.6351287
• 摩尔折射率: 95.5206 cm^3
• 极化性: 35.987675 Å^3
• 极化表面积: 69.02 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5