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

• ChemBase编号: 788409
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)CC
• InChI: InChI=1S/C18H21N5O3/c1-4-13(11-25-3)21-17(24)14-10-20-23(12(14)2)18-19-8-7-15(22-18)16-6-5-9-26-16/h5-10,13H,4,11H2,1-3H3,(H,21,24)
• InChIKey: CYZKEFAGMGSBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0736527
• LogD (pH = 7.4): 2.0736616
• Log P: 2.0736618
• 摩尔折射率: 97.2962 cm^3
• 极化性: 37.300205 Å^3
• 极化表面积: 95.07 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: 1.89
• LOG S: -4.36
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5