5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 831707
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-14(2)24(22-13)12-16-10-17(21-20-16)19(25)23(3)11-15-7-5-6-8-18(15)26-4/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: KNWDIUGTMXNXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-methoxybenzyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.121909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9285469
• LogD (pH = 7.4): 1.9233457
• Log P: 1.9313402
• 摩尔折射率: 112.4557 cm^3
• 极化性: 37.467167 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.87
• LOG S: -5.3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5