N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 607304
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCC1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H32N6O2S/c1-18(2)22-19(16-28-31(22)24-26-10-7-20(29-24)21-6-5-15-34-21)23(32)27-17-25(8-3-4-9-25)30-11-13-33-14-12-30/h5-7,10,15-16,18H,3-4,8-9,11-14,17H2,1-2H3,(H,27,32)
• InChIKey: JLCYRBZDCMUYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4431486
• LogD (pH = 7.4): 3.743268
• Log P: 3.8645513
• 摩尔折射率: 134.2009 cm^3
• 极化性: 52.036682 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: 4.13
• LOG S: -5.57
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6