3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 368507
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1noc2c1CCCC2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H32N6O3/c1-2-33-22-12-13-32(27(35)25-20-10-6-7-11-23(20)36-29-25)18-21(22)24(28-33)26(34)31-16-14-30(15-17-31)19-8-4-3-5-9-19/h3-5,8-9H,2,6-7,10-18H2,1H3
• InChIKey: SDPHIOMVZMFMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.896763
• LogD (pH = 7.4): 2.9003477
• Log P: 2.9003937
• 摩尔折射率: 150.124 cm^3
• 极化性: 50.68873 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -6.17
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3