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

• ChemBase编号: 351382
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H28N6O3/c1-16-3-6-20(32-16)19-7-9-25-23(27-19)29-21(17-4-5-17)18(15-26-29)22(30)24-8-2-10-28-11-13-31-14-12-28/h3,6-7,9,15,17H,2,4-5,8,10-14H2,1H3,(H,24,30)
• InChIKey: SKUPKSHWLJDNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(5-methyl-2-furyl)-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): 0.22312742
• LogD (pH = 7.4): 1.5383785
• Log P: 1.6649745
• 摩尔折射率: 121.612 cm^3
• 极化性: 46.494255 Å^3
• 极化表面积: 98.31 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: 2.24
• LOG S: -4.91
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8