5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 786204
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC(=C)C
• InChI: InChI=1S/C23H27N5OS/c1-6-27(13-14(2)3)22(29)19-12-25-28(21(19)17-7-8-17)23-24-10-9-20(26-23)18-11-15(4)30-16(18)5/h9-12,17H,2,6-8,13H2,1,3-5H3
• InChIKey: BXIYNFFMXBTMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-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): 5.1723146
• LogD (pH = 7.4): 5.1723213
• Log P: 5.1723213
• 摩尔折射率: 122.4208 cm^3
• 极化性: 46.44754 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -7.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6