1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 582825
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC)CC=C
• InChI: InChI=1S/C22H22FN5O2/c1-5-11-27(12-6-2)21(29)17-14-25-28(15(17)3)22-24-10-9-19(26-22)16-7-8-20(30-4)18(23)13-16/h5-10,13-14H,1-2,11-12H2,3-4H3
• InChIKey: VZWZUFHSHBFRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.07

JChem

• 摩尔折射率: 114.8207 cm^3
• 极化性: 43.244164 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7924907
• LogD (pH = 7.4): 3.7924995
• Log P: 3.7924998