{2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}urea

• ChemBase编号: 405938
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c23-22(29)24-13-19(28)27-12-11-18-17(14-27)21(26-25-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14H2,(H,25,26)(H3,23,24,29)
• InChIKey: QSDAEJNXPAAAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethylurea
• 别名: N-{2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 13.934332
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3804477
• LogD (pH = 7.4): 1.3805788
• Log P: 1.3805805
• 摩尔折射率: 111.3199 cm^3
• 极化性: 41.947506 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5