N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 456291
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C18H21N5O3/c1-22(11-14-8-15(12-25-2)21-20-14)18(24)13-9-19-23(10-13)16-6-4-5-7-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,20,21)
• InChIKey: NPGMHWBTLXGNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Log P: 1.1052923
• 摩尔折射率: 98.9771 cm^3
• 极化性: 37.233948 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
• Acid pKa: 11.775921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1052492
• LogD (pH = 7.4): 1.105274

Provided by Chembridge

• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1