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

• ChemBase编号: 624409
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c20-19(26)21-10-17(25)24-9-8-16-15(11-24)18(23-22-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H,22,23)(H3,20,21,26)
• InChIKey: UVNAZSNWXCUZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934183
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7605604
• LogD (pH = 7.4): 0.76063174
• Log P: 0.76063275
• 摩尔折射率: 98.5514 cm^3
• 极化性: 39.46692 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3