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

• ChemBase编号: 658109
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C21H20FN5O2/c1-3-9-23-20(28)15-12-25-27(19(15)13-4-5-13)21-24-10-8-17(26-21)14-6-7-18(29-2)16(22)11-14/h3,6-8,10-13H,1,4-5,9H2,2H3,(H,23,28)
• InChIKey: IMAKSOBDXFFQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.261336
• LogD (pH = 7.4): 3.2613428
• Log P: 3.2613432
• 摩尔折射率: 107.9547 cm^3
• 极化性: 40.924877 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.86
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6