2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylpiperidine

• ChemBase编号: 488752
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(C)CCCC2)C1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-23-10-3-2-4-17(23)19(25)24-11-9-16-15(12-24)18(22-21-16)13-5-7-14(20)8-6-13/h5-8,17H,2-4,9-12H2,1H3,(H,21,22)
• InChIKey: XLMXLHORVWHMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylpiperidine
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylpiperidine
• 别名: 3-(4-chlorophenyl)-5-[(1-methyl-2-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3672786
• LogD (pH = 7.4): 2.12242
• Log P: 2.7678504
• 摩尔折射率: 100.7421 cm^3
• 极化性: 39.634132 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2