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

• ChemBase编号: 787247
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC(COC)CC
• InChI: InChI=1S/C19H23N5O4/c1-4-13(11-26-2)22-18(25)14-10-21-24(16(14)12-27-3)19-20-8-7-15(23-19)17-6-5-9-28-17/h5-10,13H,4,11-12H2,1-3H3,(H,22,25)
• InChIKey: FFUVCFVTJHJEBW-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-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[1-(methoxymethyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.119095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6698768
• LogD (pH = 7.4): 1.6698776
• Log P: 1.6698785
• 摩尔折射率: 103.5911 cm^3
• 极化性: 39.922626 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.85
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6