{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 429033
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-16(2,3)15-7-11(17-18-15)8-21-6-5-14-12(9-21)13(10-22)19-20(14)4/h7,22H,5-6,8-10H2,1-4H3,(H,17,18)
• InChIKey: VVXTURPSPWTMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.660325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5330807
• LogD (pH = 7.4): 0.9538459
• Log P: 0.96299934
• 摩尔折射率: 99.4165 cm^3
• 极化性: 33.12325 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 0.22
• LOG S: -1.9
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4