1-[3-(4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one

• ChemBase编号: 724555
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2cc(c3cc(C(=O)C)ccc3)ncc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C25H30N4O/c1-5-29-18(3)24(17(2)27-29)16-28-12-10-23(15-28)21-9-11-26-25(14-21)22-8-6-7-20(13-22)19(4)30/h6-9,11,13-14,23H,5,10,12,15-16H2,1-4H3
• InChIKey: PQYFOBSPTGNGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(4-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone
• 别名: 1-[3-(4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.97811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33244208
• LogD (pH = 7.4): 2.0935144
• Log P: 3.307867
• 摩尔折射率: 133.1116 cm^3
• 极化性: 47.60919 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6