(2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 404670
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c([nH]nc1C)CN1[C@H](C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1[nH]nc(n1)C
• InChI: InChI=1S/C22H25N5O2/c1-15-23-21(26-25-15)14-27-13-5-8-20(27)22(28)24-19-7-4-3-6-18(19)16-9-11-17(29-2)12-10-16/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H,24,28)(H,23,25,26)/t20-/m0/s1
• InChIKey: CXYZYDKKEGQBEP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxybiphenyl-2-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.532495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9406989
• LogD (pH = 7.4): 3.2366853
• Log P: 3.2729275
• 摩尔折射率: 114.6612 cm^3
• 极化性: 44.118156 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.95
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6