2-cyclopropyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 703043
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C2CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H25N5O/c1-15-4-6-16(7-5-15)20-13-26-27-21(20)18-3-2-10-28(14-18)23(29)19-11-24-22(25-12-19)17-8-9-17/h4-7,11-13,17-18H,2-3,8-10,14H2,1H3,(H,26,27)
• InChIKey: PVLWOLRAYIFQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0909605
• LogD (pH = 7.4): 3.0910327
• Log P: 3.0910337
• 摩尔折射率: 114.1238 cm^3
• 极化性: 43.68986 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.86
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4