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

• ChemBase编号: 410822
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)OC)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-14(10-19-23(12)3)11-22(2)18(24)17-9-16(20-21-17)13-5-7-15(25-4)8-6-13/h5-10H,11H2,1-4H3,(H,20,21)
• InChIKey: BBZWEVAVQCFYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.087277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7224709
• LogD (pH = 7.4): 1.7218497
• Log P: 1.7227223
• 摩尔折射率: 108.3878 cm^3
• 极化性: 37.038357 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5