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

• ChemBase编号: 410754
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)NCCCN1CCOCC1
• InChI: InChI=1S/C22H26N6O2S/c29-21(23-7-2-9-27-10-12-30-13-11-27)17-15-25-28(20(17)16-4-5-16)22-24-8-6-18(26-22)19-3-1-14-31-19/h1,3,6,8,14-16H,2,4-5,7,9-13H2,(H,23,29)
• InChIKey: MDKLZOZPCUYLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(morpholin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(morpholin-4-yl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(4-morpholinyl)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7404674
• LogD (pH = 7.4): 2.0557187
• Log P: 2.1823146
• 摩尔折射率: 120.9613 cm^3
• 极化性: 46.518654 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8