N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 650578
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-10-20-16(13(2)18(12)26-5)11-24(4)19(25)15-9-14(21-22-15)17-7-6-8-23(17)3/h6-10H,11H2,1-5H3,(H,21,22)
• InChIKey: ILDWROQZYUIMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.346245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2588688
• LogD (pH = 7.4): 2.147854
• Log P: 2.2095044
• 摩尔折射率: 101.271 cm^3
• 极化性: 38.809723 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: 0.86
• LOG S: -2.51
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5