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

• ChemBase编号: 707054
• 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)NCCCc1c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N5O2/c1-12-16(13(2)22-21-12)8-5-9-20-19(25)18-11-17(23-24-18)14-6-4-7-15(10-14)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: ZLJRNSHSTGBLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361409
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2364495
• LogD (pH = 7.4): 2.2353218
• Log P: 2.2399702
• 摩尔折射率: 102.2226 cm^3
• 极化性: 38.890316 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7