1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 523083
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H27N3O3/c1-15(26)17-7-4-8-20(11-17)28-14-19-12-21(24-23-19)22(27)25-10-9-16-5-2-3-6-18(16)13-25/h4,7-8,11-12,16,18H,2-3,5-6,9-10,13-14H2,1H3,(H,23,24)/t16-,18-/m0/s1
• InChIKey: INZASCAUOBNKKZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-[3-({3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.083815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9334803
• LogD (pH = 7.4): 2.932616
• Log P: 2.9334924
• 摩尔折射率: 108.1633 cm^3
• 极化性: 40.94565 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 3.4
• LOG S: -5.46
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5