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

• ChemBase编号: 830811
• 分子式: C27H24N6O3
• 平均质量: 480.51786
• 单一同位素质量: 480.19098866
• SMILES: n1(c(c(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C27H24N6O3/c1-18-5-7-19(8-6-18)25(20-9-12-28-13-10-20)32-26(34)21-16-30-33(23(21)17-35-2)27-29-14-11-22(31-27)24-4-3-15-36-24/h3-16,25H,17H2,1-2H3,(H,32,34)
• InChIKey: KRPLPGDLTILCJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.064359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4759357
• LogD (pH = 7.4): 3.5806553
• Log P: 3.582219
• 摩尔折射率: 135.3845 cm^3
• 极化性: 51.88051 Å^3
• 极化表面积: 107.96 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: 2.81
• LOG S: -6.57
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7