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

• ChemBase编号: 765269
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)CCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-23-16-9-10-24(11-14(16)15(12-25)21-23)18(26)8-7-17-20-19(22-27-17)13-5-3-2-4-6-13/h2-6,25H,7-12H2,1H3
• InChIKey: AVLUNCIXBLTRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: {1-methyl-5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.974799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0045816
• LogD (pH = 7.4): 1.0045935
• Log P: 1.0045937
• 摩尔折射率: 122.142 cm^3
• 极化性: 37.88727 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.66
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5