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

• ChemBase编号: 670389
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C16H22N6O2/c23-10-15(24)21-6-3-12(4-7-21)16-19-18-14(22(16)13-1-2-13)9-20-8-5-17-11-20/h5,8,11-13,23H,1-4,6-7,9-10H2
• InChIKey: ZBHGDSWYWJEYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0197074
• LogD (pH = 7.4): -1.5549619
• Log P: -1.4942528
• 摩尔折射率: 89.2684 cm^3
• 极化性: 33.207664 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.67
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5