5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 833853
• 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)COc1cc(OC)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H23N3O4/c1-24-15-3-2-4-16(10-15)25-11-13-9-17(21-20-13)18(23)19-12-5-7-14(22)8-6-12/h2-4,9-10,12,14,22H,5-8,11H2,1H3,(H,19,23)(H,20,21)/t12-,14-
• InChIKey: IZIAPGMOQNIGSI-MQMHXKEQSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.479175
• LogD (pH = 7.4): 1.4711022
• Log P: 1.4792802
• 摩尔折射率: 93.4487 cm^3
• 极化性: 35.584007 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: 1.55
• LOG S: -4.41
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5