1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,3-diphenylpiperidine

• ChemBase编号: 450033
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-19(2)22-17-23(27(3)26-22)24(29)28-16-10-15-25(18-28,20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,17,19H,10,15-16,18H2,1-3H3
• InChIKey: ASHXVGLDJDEGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,3-diphenylpiperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8548656
• LogD (pH = 7.4): 4.8549385
• Log P: 4.8549395
• 摩尔折射率: 139.1997 cm^3
• 极化性: 44.863663 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -6.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4