N-(cyclopropylmethyl)-5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 744890
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC1CC1
• InChI: InChI=1S/C21H25N5OS/c1-4-9-25(13-16-7-8-16)20(27)17-12-23-26(15(17)3)21-22-11-14(2)19(24-21)18-6-5-10-28-18/h5-6,10-12,16H,4,7-9,13H2,1-3H3
• InChIKey: CYBUFJGGJWMJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-propylpyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-propyl-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): 4.2954373
• LogD (pH = 7.4): 4.2954464
• Log P: 4.2954464
• 摩尔折射率: 112.9614 cm^3
• 极化性: 43.097496 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5