1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 382700
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)NCCc1ccncc1
• InChI: InChI=1S/C22H22N6O2/c1-15(2)20-17(21(29)24-11-7-16-5-9-23-10-6-16)14-26-28(20)22-25-12-8-18(27-22)19-4-3-13-30-19/h3-6,8-10,12-15H,7,11H2,1-2H3,(H,24,29)
• InChIKey: ZDATWACMDGUBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.505097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7481947
• LogD (pH = 7.4): 2.8627605
• Log P: 2.8644972
• 摩尔折射率: 113.5162 cm^3
• 极化性: 43.44491 Å^3
• 极化表面积: 98.73 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: 2.21
• LOG S: -5.96
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6