5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 750170
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(CC=C)CC=C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C23H25N5O3/c1-5-13-27(14-6-2)22(29)18-15-25-28(20(18)16-30-3)23-24-12-11-19(26-23)17-9-7-8-10-21(17)31-4/h5-12,15H,1-2,13-14,16H2,3-4H3
• InChIKey: HSJXZRNVMKFPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-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): 3.2460127
• LogD (pH = 7.4): 3.2460144
• Log P: 3.2460144
• 摩尔折射率: 120.8992 cm^3
• 极化性: 46.2022 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8