2-methyl-5-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 784292
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)C)C1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H23N5O/c1-3-4-15-5-7-16(8-6-15)20-18-13-26(10-9-19(18)24-25-20)21(27)17-11-22-14(2)23-12-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,25)
• InChIKey: UQFAMJWMPGRFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-5-[3-(4-propylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2-methylpyrimidin-5-yl)carbonyl]-3-(4-propylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.096126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.927055
• LogD (pH = 7.4): 2.927172
• Log P: 2.9271734
• 摩尔折射率: 106.8234 cm^3
• 极化性: 40.730194 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: 3.05
• LOG S: -4.44
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4