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

• ChemBase编号: 827396
• 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(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-11-15(2)24(22-14)10-9-23(3)19(25)18-12-16(20-21-18)13-26-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: FFZHWSAPISJMJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0055969
• LogD (pH = 7.4): 2.0076797
• Log P: 2.008588
• 摩尔折射率: 111.9321 cm^3
• 极化性: 37.54817 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7