N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 631624
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-8-16-13-18(23-22-16)20(24)21-17-11-6-7-12-19(17)25-14-15-9-4-3-5-10-15/h3-5,9-10,13,17,19H,2,6-8,11-12,14H2,1H3,(H,21,24)(H,22,23)/t17-,19-/m0/s1
• InChIKey: XSIFXUMEBGRGLN-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.792333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6400414
• LogD (pH = 7.4): 3.6384737
• Log P: 3.6401885
• 摩尔折射率: 99.1569 cm^3
• 极化性: 37.86398 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7