2-(5-{[cyclopentyl(methyl)amino]methyl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 779835
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)CN(C1CCCC1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CN(C1CCCC1)C)Cc1cccs1
• InChI: InChI=1S/C16H22N4O2S/c1-19(12-5-2-3-6-12)10-15-17-14(9-13-7-4-8-23-13)18-20(15)11-16(21)22/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: CEBAEAWGCUMWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[cyclopentyl(methyl)amino]methyl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{[cyclopentyl(methyl)amino]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-{[cyclopentyl(methyl)amino]methyl}-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0826597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0063826847
• LogD (pH = 7.4): -0.21391377
• Log P: 0.006211875
• 摩尔折射率: 100.7392 cm^3
• 极化性: 34.18425 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.75
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7