5-cyclopropyl-N-(3-ethoxypropyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 406899
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H25N5O2S/c1-3-28-10-5-9-22-20(27)16-13-24-26(19(16)15-7-8-15)21-23-12-14(2)18(25-21)17-6-4-11-29-17/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,22,27)
• InChIKey: FWFJGXFFJPGCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2054174
• LogD (pH = 7.4): 3.2054238
• Log P: 3.2054243
• 摩尔折射率: 114.701 cm^3
• 极化性: 43.797237 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7