4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 386482
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1nc(sc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29N5O3S/c1-18-26-21(17-34-18)24(31)29-11-9-22-20(16-29)23(25(32)28-12-14-33-15-13-28)27-30(22)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,17H,5,8-16H2,1H3
• InChIKey: UXHYEHQLLWUVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2455091
• LogD (pH = 7.4): 2.2455127
• Log P: 2.2455127
• 摩尔折射率: 142.5633 cm^3
• 极化性: 49.091923 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6