N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 410892
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1c[nH]nc1c1cccc(c1)OC)C
• InChI: InChI=1S/C18H21N5O3/c1-23(10-13-8-14(11-25-2)21-20-13)18(24)16-9-19-22-17(16)12-5-4-6-15(7-12)26-3/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: UEJGGFHRFBEFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.578532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3566685
• LogD (pH = 7.4): 1.3564473
• Log P: 1.3567336
• 摩尔折射率: 99.067 cm^3
• 极化性: 37.9001 Å^3
• 极化表面积: 96.13 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: 2
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 7