N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 542416
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C17H21ClN4O3/c1-22-7-6-15-14(9-22)16(21-20-15)17(24)19-8-12(23)10-25-13-4-2-11(18)3-5-13/h2-5,12,23H,6-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: KKNORBGOXYVSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.020886
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6197986
• LogD (pH = 7.4): 0.82964927
• Log P: 0.9369351
• 摩尔折射率: 96.5082 cm^3
• 极化性: 36.40031 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6