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

• ChemBase编号: 682302
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)CC
• InChI: InChI=1S/C24H29FN6O2/c1-4-30(5-2)13-12-26-23(32)18-15-28-31(22(18)16-6-7-16)24-27-11-10-20(29-24)17-8-9-21(33-3)19(25)14-17/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,26,32)
• InChIKey: FKAXQVKHZGDMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.040913988
• LogD (pH = 7.4): 1.6142616
• Log P: 3.2623537
• 摩尔折射率: 126.3083 cm^3
• 极化性: 48.211895 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 3.25
• LOG S: -5.33
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6