N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 511300
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H23N3O4/c1-24-16-8-4-5-9-17(16)25-11-12-10-14(21-20-12)18(23)19-13-6-2-3-7-15(13)22/h4-5,8-10,13,15,22H,2-3,6-7,11H2,1H3,(H,19,23)(H,20,21)/t13-,15-/m0/s1
• InChIKey: URYKGDOAGKFZRU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7909892
• LogD (pH = 7.4): 1.7828659
• Log P: 1.7910951
• 摩尔折射率: 93.1407 cm^3
• 极化性: 35.58548 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 6