N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 346141
• 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)NCc1c(n(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H21N5O3/c1-12-13(10-20-23(12)2)9-19-18(24)17-7-14(21-22-17)11-26-16-6-4-5-15(8-16)25-3/h4-8,10H,9,11H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: JOXMUYOMYWIRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4182775
• LogD (pH = 7.4): 1.4104131
• Log P: 1.4186227
• 摩尔折射率: 109.4307 cm^3
• 极化性: 36.407467 Å^3
• 极化表面积: 94.06 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.29
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6