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

• ChemBase编号: 363778
• 分子式: C23H28N6O2S
• 平均质量: 452.57242
• 单一同位素质量: 452.19944517
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C23H28N6O2S/c1-16-14-25-23(27-20(16)19-4-2-13-32-19)29-21(17-5-6-17)18(15-26-29)22(30)24-7-3-8-28-9-11-31-12-10-28/h2,4,13-15,17H,3,5-12H2,1H3,(H,24,30)
• InChIKey: JXSGHWAPXLSSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2538888
• LogD (pH = 7.4): 2.56914
• Log P: 2.695736
• 摩尔折射率: 126.0025 cm^3
• 极化性: 48.279083 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: 2.68
• LOG S: -5.17
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8