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

• ChemBase编号: 479761
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C22H30N6O3/c1-5-26(6-2)12-13-27(7-3)21(29)17-15-24-28(19(17)16-30-4)22-23-11-10-18(25-22)20-9-8-14-31-20/h8-11,14-15H,5-7,12-13,16H2,1-4H3
• InChIKey: IEKOUMWJWFLGDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1166954
• LogD (pH = 7.4): 0.47079355
• Log P: 2.090501
• 摩尔折射率: 120.7664 cm^3
• 极化性: 46.255707 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.51
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6