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

• ChemBase编号: 724195
• 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)NCC(N1CCOCC1)(C)C)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H28N6O2S/c1-23(2,28-9-11-31-12-10-28)15-25-21(30)17-14-26-29(20(17)16-5-6-16)22-24-8-7-18(27-22)19-4-3-13-32-19/h3-4,7-8,13-14,16H,5-6,9-12,15H2,1-2H3,(H,25,30)
• InChIKey: JLQXVJRFWVKMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8268929
• LogD (pH = 7.4): 2.7736022
• Log P: 2.8195064
• 摩尔折射率: 125.1529 cm^3
• 极化性: 48.357414 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.99
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7