1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 319865
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC1CC=CCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC1CCC=CC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H35N5O/c1-2-31-24-13-14-28(19-21-9-5-3-6-10-21)20-23(24)25(27-31)26(32)30-17-15-29(16-18-30)22-11-7-4-8-12-22/h3-5,7-8,11-12,21H,2,6,9-10,13-20H2,1H3
• InChIKey: KLEDBIRNDFJDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(3-cyclohexen-1-ylmethyl)-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-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): 0.83111286
• LogD (pH = 7.4): 2.6021464
• Log P: 3.6049428
• 摩尔折射率: 143.4602 cm^3
• 极化性: 49.116398 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4