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

• ChemBase编号: 847094
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C21H19N5O3/c1-14-17(20(27)23-12-15-5-7-16(28-2)8-6-15)13-24-26(14)21-22-10-9-18(25-21)19-4-3-11-29-19/h3-11,13H,12H2,1-2H3,(H,23,27)
• InChIKey: UJVFYKFNQWJFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N-(4-methoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5826025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7483327
• LogD (pH = 7.4): 2.7483416
• Log P: 2.7483418
• 摩尔折射率: 108.3857 cm^3
• 极化性: 41.33891 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.55
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5