2-{5-[(1R,3S)-3-aminocyclohexyl]-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 393650
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(nc(n1)Cc1cc(c(cc1)OC)OC)[C@H]1C[C@@H](N)CCC1)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)[C@@H]1CCC[C@@H](C1)N)CC(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-26-15-7-6-12(8-16(15)27-2)9-17-21-19(23(22-17)11-18(24)25)13-4-3-5-14(20)10-13/h6-8,13-14H,3-5,9-11,20H2,1-2H3,(H,24,25)/t13-,14+/m1/s1
• InChIKey: FTJFCDWVGPUAJI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,3S)-3-aminocyclohexyl]-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1R,3S)-3-aminocyclohexyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(1R*,3S*)-3-aminocyclohexyl]-3-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3259084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.64682066
• LogD (pH = 7.4): -0.6449584
• Log P: -0.6446909
• 摩尔折射率: 111.4627 cm^3
• 极化性: 38.647114 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: -4.99
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7