1-(4-methoxy-2-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-pyrazole

• ChemBase编号: 413536
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n2nccc2)ccc(c1)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)c(n[nH]2)C(C)C)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-14(2)20-17-13-24(10-7-18(17)22-23-20)12-15-11-16(26-3)5-6-19(15)25-9-4-8-21-25/h4-6,8-9,11,14H,7,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: GRELFDWGEBOATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-[2-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-4-methoxyphenyl]pyrazole
• 别名: 3-isopropyl-5-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0550139
• LogD (pH = 7.4): 2.6624477
• Log P: 2.9775274
• 摩尔折射率: 104.816 cm^3
• 极化性: 39.84882 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.1
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5