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

• ChemBase编号: 727736
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C16H22N6O2/c23-15(24)10-20-6-3-12(4-7-20)16-19-18-14(22(16)13-1-2-13)9-21-8-5-17-11-21/h5,8,11-13H,1-4,6-7,9-10H2,(H,23,24)
• InChIKey: HNQZUFBFBIXWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {4-[4-cyclopropyl-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: 0.7953285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6645234
• LogD (pH = 7.4): -3.1384408
• Log P: -3.1053796
• 摩尔折射率: 89.3796 cm^3
• 极化性: 33.333515 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: -0.43
• LOG S: -4.62
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6