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

• ChemBase编号: 688665
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C20H23N5O2S/c1-13-11-21-20(23-17(13)16-5-4-10-28-16)25-18(14-6-7-14)15(12-22-25)19(26)24(2)8-9-27-3/h4-5,10-12,14H,6-9H2,1-3H3
• InChIKey: RVSKARSAIZGRSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0123258
• LogD (pH = 7.4): 3.0123327
• Log P: 3.0123327
• 摩尔折射率: 109.9837 cm^3
• 极化性: 41.95873 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.54
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6