3-amino-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 625432
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN)c1c2c(ccc1)cccc2
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c20-10-8-18(24)23-11-9-17-16(12-23)19(22-21-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12,20H2,(H,21,22)
• InChIKey: VUOHVYKCPUFZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 13.985655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4217782
• LogD (pH = 7.4): -0.19896513
• Log P: 1.5123444
• 摩尔折射率: 95.1303 cm^3
• 极化性: 38.722736 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3