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

• ChemBase编号: 664311
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC1CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)CC1CC1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(27-13-15-30-16-14-27)23-21-18-26(17-20-8-9-20)12-10-22(21)28(25-23)11-4-7-19-5-2-1-3-6-19/h1-3,5-6,20H,4,7-18H2
• InChIKey: YCHQMTSFJRZJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5502894
• LogD (pH = 7.4): 2.268511
• Log P: 2.7773135
• 摩尔折射率: 130.2865 cm^3
• 极化性: 45.147217 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7