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

• ChemBase编号: 590767
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H24N6O2/c1-16-4-7-21(32-16)20-10-14-27-24(29-20)30-22(18-5-6-18)19(15-28-30)23(31)26-11-2-3-17-8-12-25-13-9-17/h4,7-10,12-15,18H,2-3,5-6,11H2,1H3,(H,26,31)
• InChIKey: QVLCODPLFHDVIL-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-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.928194
• LogD (pH = 7.4): 3.0431576
• Log P: 3.0449011
• 摩尔折射率: 121.4647 cm^3
• 极化性: 46.321285 Å^3
• 极化表面积: 98.73 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: 2.61
• LOG S: -7.22
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8