4-{1-cyclohexyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 596673
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nn1C1CCCCC1)c1ccc(C(=O)N)cc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1C1CCCCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c20-17(26)12-6-8-13(9-7-12)18-22-19(16-10-15(25)11-21-16)24(23-18)14-4-2-1-3-5-14/h6-9,14-16,21,25H,1-5,10-11H2,(H2,20,26)/t15-,16+/m1/s1
• InChIKey: MBNMFQVBFCXIDL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-cyclohexyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-cyclohexyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.858218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9828277
• LogD (pH = 7.4): 0.77089715
• Log P: 1.6360878
• 摩尔折射率: 120.8184 cm^3
• 极化性: 38.385647 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 4