N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 477040
• 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)COc1ccccc1)C(=O)N(Cc1c(n(nc1)CC)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-24-14(2)15(11-20-24)12-23(3)19(25)18-10-16(21-22-18)13-26-17-8-6-5-7-9-17/h5-11H,4,12-13H2,1-3H3,(H,21,22)
• InChIKey: DPCRBAKGWOZSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1565416
• LogD (pH = 7.4): 2.1558962
• Log P: 2.156778
• 摩尔折射率: 112.6128 cm^3
• 极化性: 37.54456 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.082572
• 质子受体: 4