N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 320825
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(c(cc1)OC)OC)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H25N5O5/c1-31-15-19-17(23(30)25-10-8-16-6-7-21(32-2)22(13-16)33-3)14-27-29(19)24-26-11-9-18(28-24)20-5-4-12-34-20/h4-7,9,11-14H,8,10,15H2,1-3H3,(H,25,30)
• InChIKey: ZPIVKJRBSCVJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037764
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4755468
• LogD (pH = 7.4): 2.4755473
• Log P: 2.4755483
• 摩尔折射率: 125.8988 cm^3
• 极化性: 48.3277 Å^3
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.44
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 7