1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 593854
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-14-12-20(27)25-13-11-19-18(15-25)22(24-23-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21,26H,11-15H2,(H,23,24)
• InChIKey: YFFHENBLWLNQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.047779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.239041
• LogD (pH = 7.4): 2.2391722
• Log P: 2.239174
• 摩尔折射率: 106.2413 cm^3
• 极化性: 40.22156 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: 2.67
• LOG S: -4.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5