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

• ChemBase编号: 619621
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC(C)C
• InChI: InChI=1S/C21H22FN5O2/c1-12(2)25-20(28)15-11-24-27(19(15)13-4-5-13)21-23-9-8-17(26-21)14-6-7-18(29-3)16(22)10-14/h6-13H,4-5H2,1-3H3,(H,25,28)
• InChIKey: BKLLGKQJUMAORY-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-isopropylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3034694
• LogD (pH = 7.4): 3.303476
• Log P: 3.3034763
• 摩尔折射率: 107.9594 cm^3
• 极化性: 41.16953 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.86
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4