4-[1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 532126
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1c[nH]nc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c[nH]nc1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H30N6O2/c31-24(29-11-13-32-14-12-29)23-21-18-28(17-20-15-25-26-16-20)10-8-22(21)30(27-23)9-4-7-19-5-2-1-3-6-19/h1-3,5-6,15-16H,4,7-14,17-18H2,(H,25,26)
• InChIKey: SGZRVYDMZRDLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.018008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0626316
• LogD (pH = 7.4): 1.9827324
• Log P: 2.0253932
• 摩尔折射率: 136.6445 cm^3
• 极化性: 46.757816 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.19
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7