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

• ChemBase编号: 316627
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C1COCC1
• InChI: InChI=1S/C21H23N5O2S/c1-13-10-22-21(24-18(13)17-4-3-9-29-17)26-19(14-5-6-14)16(11-23-26)20(27)25(2)15-7-8-28-12-15/h3-4,9-11,14-15H,5-8,12H2,1-2H3
• InChIKey: QTOSJDNDQIJRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-(tetrahydro-3-furanyl)-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): 2.9605277
• LogD (pH = 7.4): 2.9605343
• Log P: 2.9605346
• 摩尔折射率: 112.5503 cm^3
• 极化性: 43.073574 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.41
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5