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

• ChemBase编号: 594053
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C21H25N5OS/c1-5-25(6-2)20(27)17-12-23-26(19(17)15-7-8-15)21-22-10-9-18(24-21)16-11-13(3)28-14(16)4/h9-12,15H,5-8H2,1-4H3
• InChIKey: DNCLAMHSFCZWPG-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,N-diethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,N-diethylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N,N-diethyl-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): 4.5545115
• LogD (pH = 7.4): 4.554518
• Log P: 4.554518
• 摩尔折射率: 113.7247 cm^3
• 极化性: 43.006275 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -6.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4