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

• ChemBase编号: 560009
• 分子式: C27H22N6O2
• 平均质量: 462.50258
• 单一同位素质量: 462.18042397
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C27H22N6O2/c34-26(32-24(18-5-2-1-3-6-18)19-10-13-28-14-11-19)21-17-30-33(25(21)20-8-9-20)27-29-15-12-22(31-27)23-7-4-16-35-23/h1-7,10-17,20,24H,8-9H2,(H,32,34)
• InChIKey: XUQGSJCXTLYCTM-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-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[phenyl(pyridin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-[phenyl(4-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7900617
• LogD (pH = 7.4): 3.8947873
• Log P: 3.8963501
• 摩尔折射率: 131.2418 cm^3
• 极化性: 50.462864 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: 2.95
• LOG S: -7.18
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7