2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 563674
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)O)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2/c1-2-21-13(9-20-8-5-16-11-20)17-18-15(21)12-3-6-19(7-4-12)10-14(22)23/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: PTQHANBMSCTGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.87891436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7733142
• LogD (pH = 7.4): -3.2474666
• Log P: -3.2143455
• 摩尔折射率: 86.917 cm^3
• 极化性: 32.217525 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -5.0
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6