4-(3-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 436735
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(CCC(O)(C)C)ccc1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-21(2,26)10-8-14-4-3-5-16(12-14)20(25)24-11-9-18-17(13-24)19(23-22-18)15-6-7-15/h3-5,12,15,26H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: BJGAWTQSKSUQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-{3-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.3319435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6048505
• LogD (pH = 7.4): 2.605276
• Log P: 2.6052816
• 摩尔折射率: 103.7469 cm^3
• 极化性: 38.816692 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.83
• LOG S: -3.34
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5