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

• ChemBase编号: 366056
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H20ClN5O2/c1-11-17(19)12(2)24(23-11)8-7-20-18(25)16-10-15(21-22-16)13-5-4-6-14(9-13)26-3/h4-6,9-10H,7-8H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: FGBLBUAFMQPWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3110998
• LogD (pH = 7.4): 2.3070815
• Log P: 2.311709
• 摩尔折射率: 112.3638 cm^3
• 极化性: 38.960384 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6