2-[5-cyclopropyl-4-(piperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine

• ChemBase编号: 334994
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H24FN5O2/c1-31-20-8-7-16(13-18(20)24)19-9-10-25-23(27-19)29-21(15-5-6-15)17(14-26-29)22(30)28-11-3-2-4-12-28/h7-10,13-15H,2-6,11-12H2,1H3
• InChIKey: TVPVRXQQUWJGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(piperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(piperidine-1-carbonyl)pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• 别名: 2-[5-cyclopropyl-4-(1-piperidinylcarbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6041286
• LogD (pH = 7.4): 3.6041355
• Log P: 3.6041355
• 摩尔折射率: 115.8307 cm^3
• 极化性: 44.121693 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.55
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4