N-cyclopropyl-1-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 317013
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C1CC1)Cc1ccsc1
• InChI: InChI=1S/C19H19N3O2S/c1-24-18-5-3-2-4-17(18)22-12-15(10-20-22)19(23)21(16-6-7-16)11-14-8-9-25-13-14/h2-5,8-10,12-13,16H,6-7,11H2,1H3
• InChIKey: HONGJSQXCMDORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-methoxyphenyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1698601
• LogD (pH = 7.4): 3.1698651
• Log P: 3.1698651
• 摩尔折射率: 98.6843 cm^3
• 极化性: 37.64463 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6