3-(3-methoxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 594103
• 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)c1cc(OC)ccc1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H23N5O2/c1-23-11-9-20-18(23)8-5-10-24(2)19(25)17-13-16(21-22-17)14-6-4-7-15(12-14)26-3/h4,6-7,9,11-13H,5,8,10H2,1-3H3,(H,21,22)
• InChIKey: ZMUZIOIJSJASIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.336362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.065707
• LogD (pH = 7.4): 1.7559136
• Log P: 1.7993473
• 摩尔折射率: 100.9676 cm^3
• 极化性: 38.97564 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: 0.18
• LOG S: -3.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7