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

• ChemBase编号: 417072
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-20(27)12-14-26-13-11-19-18(15-26)22(25-24-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H2,23,27)(H,24,25)
• InChIKey: SJIKTXQULHEYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0650358
• LogD (pH = 7.4): 1.7074862
• Log P: 2.5005684
• 摩尔折射率: 108.1747 cm^3
• 极化性: 41.061073 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6