3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide

• ChemBase编号: 567020
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)n1nc(cc1C)C)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C21H29N3O2/c1-4-12-23(19-10-5-6-11-20(19)25)21(26)17-8-7-9-18(14-17)24-16(3)13-15(2)22-24/h7-9,13-14,19-20,25H,4-6,10-12H2,1-3H3/t19-,20-/m1/s1
• InChIKey: XSLKQDWWEKJAPV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 14.577917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2903714
• LogD (pH = 7.4): 3.291669
• Log P: 3.2916856
• 摩尔折射率: 104.681 cm^3
• 极化性: 40.226555 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5