(2S)-2-[1-(2-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 355514
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(nc(n1)Cc1sccc1)c1c(C)cccc1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: NC(=O)N1CCC[C@H]1c1nc(nn1c1ccccc1C)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c1-13-6-2-3-8-15(13)24-18(16-9-4-10-23(16)19(20)25)21-17(22-24)12-14-7-5-11-26-14/h2-3,5-8,11,16H,4,9-10,12H2,1H3,(H2,20,25)/t16-/m0/s1
• InChIKey: VMNRTRQSGCKXON-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[1-(2-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-[1-(2-methylphenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.463203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7444832
• LogD (pH = 7.4): 3.7444906
• Log P: 3.7444906
• 摩尔折射率: 102.9751 cm^3
• 极化性: 39.115974 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4