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

• ChemBase编号: 632181
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NCCc1ccncc1
• InChI: InChI=1S/C22H20N6O2/c29-21(24-11-7-15-5-9-23-10-6-15)17-14-26-28(20(17)16-3-4-16)22-25-12-8-18(27-22)19-2-1-13-30-19/h1-2,5-6,8-10,12-14,16H,3-4,7,11H2,(H,24,29)
• InChIKey: JCAHWOQMSKNXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4873295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2844694
• LogD (pH = 7.4): 2.3990345
• Log P: 2.4007711
• 摩尔折射率: 111.714 cm^3
• 极化性: 42.718006 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: 1.73
• LOG S: -6.16
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7