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

• ChemBase编号: 680818
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c22-13-19(26)25-12-11-18-17(14-25)21(24-23-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14,22H2,(H,23,24)
• InChIKey: SEJGJDGYBSFGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanamine

理论计算性质

JChem

• LogD (pH = 5.5): -0.59251976
• LogD (pH = 7.4): 1.0917404
• Log P: 1.8952795
• 摩尔折射率: 103.1994 cm^3
• 极化性: 39.29586 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.056063
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2