1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 603980
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1Cc2c(n[nH]c2CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(COc1ccccc1)n[nH]2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-15(2)24-26(16(14)3)12-21(27)25-10-9-19-18(11-25)20(23-22-19)13-28-17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,22,23)
• InChIKey: HDVUHIVHKSEUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 3-(phenoxymethyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.23169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7697061
• LogD (pH = 7.4): 1.7719358
• Log P: 1.7719706
• 摩尔折射率: 119.5951 cm^3
• 极化性: 40.623314 Å^3
• 极化表面积: 76.04 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: 1.63
• LOG S: -3.36
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5