N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 758194
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-15(2)18-13-19(24(3)23-18)21(25)22-17-11-7-8-12-20(17)26-14-16-9-5-4-6-10-16/h4-6,9-10,13,15,17,20H,7-8,11-12,14H2,1-3H3,(H,22,25)/t17-,20-/m1/s1
• InChIKey: UKFPSOQHBGAGQN-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.862206
• LogD (pH = 7.4): 3.8622813
• Log P: 3.8622823
• 摩尔折射率: 114.3464 cm^3
• 极化性: 39.62437 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6