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

• ChemBase编号: 679414
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCC1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H30N6O3S/c1-32-16-20-18(15-27-30(20)23-25-9-6-19(28-23)21-5-4-14-34-21)22(31)26-17-24(7-2-3-8-24)29-10-12-33-13-11-29/h4-6,9,14-15H,2-3,7-8,10-13,16-17H2,1H3,(H,26,31)
• InChIKey: ARUXCOYBWOWNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-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: 13.016797
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1985456
• LogD (pH = 7.4): 2.463425
• Log P: 2.5732725
• 摩尔折射率: 131.5002 cm^3
• 极化性: 50.9764 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.55
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7