N,5-dimethyl-N-(2-phenylethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 848380
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CCc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-16-18(21(28)26(2)13-11-17-7-4-3-5-8-17)15-24-27(16)22-23-12-10-19(25-22)20-9-6-14-29-20/h3-10,12,14-15H,11,13H2,1-2H3
• InChIKey: LBRIFRJVMFZBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(2-phenylethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(2-phenylethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-(2-phenylethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.135243
• LogD (pH = 7.4): 4.1352515
• Log P: 4.135252
• 摩尔折射率: 116.0732 cm^3
• 极化性: 44.292507 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6