5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 682990
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H21N5O3/c1-22-8-7-19-17(22)11-23(2)18(24)16-9-13(20-21-16)12-26-15-6-4-5-14(10-15)25-3/h4-10H,11-12H2,1-3H3,(H,20,21)
• InChIKey: LOMLJGRLLVPXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.07964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64452463
• LogD (pH = 7.4): 1.1746947
• Log P: 1.1932498
• 摩尔折射率: 97.4528 cm^3
• 极化性: 36.491142 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 7