1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 701486
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14(2)17-13-18(25(3)24-17)20(26)22-12-10-19-21-11-9-16(23-19)15-7-5-4-6-8-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,26)
• InChIKey: CJBWVTFOAGCSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.427881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0916412
• LogD (pH = 7.4): 3.0917656
• Log P: 3.0917673
• 摩尔折射率: 112.8581 cm^3
• 极化性: 39.62408 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6