3-(3-methoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 518457
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-22(8-7-13-11-19-23(2)12-13)18(24)17-10-16(20-21-17)14-5-4-6-15(9-14)25-3/h4-6,9-12H,7-8H2,1-3H3,(H,20,21)
• InChIKey: CIPSYLMWOGXIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.335558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8116415
• LogD (pH = 7.4): 1.8069352
• Log P: 1.8118222
• 摩尔折射率: 107.9931 cm^3
• 极化性: 37.126896 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.11
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6