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

• ChemBase编号: 398609
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1ncc2c(c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ncc2c(c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H30N6O2/c1-2-35-26-12-13-34(28(36)25-18-21-8-6-7-9-22(21)19-30-25)20-24(26)27(31-35)29(37)33-16-14-32(15-17-33)23-10-4-3-5-11-23/h3-11,18-19H,2,12-17,20H2,1H3
• InChIKey: FAEFUZVQJQUIML-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]isoquinoline
• IUPAC传统名: 3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]isoquinoline
• 别名: 3-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)isoquinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0876544
• LogD (pH = 7.4): 3.0912585
• Log P: 3.0913048
• 摩尔折射率: 155.4616 cm^3
• 极化性: 54.787266 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -6.55
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3