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

• ChemBase编号: 707958
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C24H26FN5O2/c1-15-8-11-29(12-9-15)23(31)18-14-27-30(22(18)16-3-4-16)24-26-10-7-20(28-24)17-5-6-21(32-2)19(25)13-17/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3
• InChIKey: XPZDVYGQFVABPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(3-fluoro-4-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperidinyl)carbonyl]-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): 3.8911476
• LogD (pH = 7.4): 3.8911545
• Log P: 3.8911545
• 摩尔折射率: 120.3793 cm^3
• 极化性: 45.959442 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: 3.68
• LOG S: -6.47
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4