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

• ChemBase编号: 771131
• 分子式: C24H32N6OS
• 平均质量: 452.61548
• 单一同位素质量: 452.23583067
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CCN(CC)CC
• InChI: InChI=1S/C24H32N6OS/c1-5-28(6-2)12-13-29(7-3)23(31)19-16-26-30(22(19)18-10-11-18)24-25-15-17(4)21(27-24)20-9-8-14-32-20/h8-9,14-16,18H,5-7,10-13H2,1-4H3
• InChIKey: YSZXXSFMIIDQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-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): 0.9411749
• LogD (pH = 7.4): 2.528669
• Log P: 4.1483765
• 摩尔折射率: 131.2051 cm^3
• 极化性: 50.14801 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6