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

• ChemBase编号: 594171
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-15-17(20(27)22-11-9-16-6-3-2-4-7-16)14-24-26(15)21-23-12-10-18(25-21)19-8-5-13-28-19/h2-8,10,12-14H,9,11H2,1H3,(H,22,27)
• InChIKey: UAFRBGIPCDBQNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5865345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1946652
• LogD (pH = 7.4): 3.194674
• Log P: 3.1946743
• 摩尔折射率: 106.6775 cm^3
• 极化性: 40.661674 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.14
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6