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

• ChemBase编号: 641967
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CC
• InChI: InChI=1S/C20H23N5OS/c1-4-24(5-2)19(26)15-12-22-25(18(15)14-8-9-14)20-21-11-13(3)17(23-20)16-7-6-10-27-16/h6-7,10-12,14H,4-5,8-9H2,1-3H3
• InChIKey: XQLMEPVVFCRGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,N-diethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N,N-diethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N,N-diethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-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): 3.7729173
• LogD (pH = 7.4): 3.772924
• Log P: 3.7729242
• 摩尔折射率: 108.4374 cm^3
• 极化性: 41.255573 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: 3.31
• LOG S: -5.62
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4