2-methyl-1-[3-(1-phenyl-5-propyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 337065
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c3CN(C(=O)C(C)C)CCc3[nH]n2)c(n(nc1)c1ccccc1)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)c1n[nH]c2c1CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-4-8-20-17(13-23-27(20)16-9-6-5-7-10-16)21-18-14-26(22(28)15(2)3)12-11-19(18)24-25-21/h5-7,9-10,13,15H,4,8,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: CMLPEUDGDKCMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(1-phenyl-5-propyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[3-(1-phenyl-5-propylpyrazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-isobutyryl-3-(1-phenyl-5-propyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.268787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7059093
• LogD (pH = 7.4): 3.7059762
• Log P: 3.7059777
• 摩尔折射率: 112.4588 cm^3
• 极化性: 44.0087 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5