1-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 462863
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-4-25-20(14-19(23-25)16(2)3)22(27)24-12-8-11-18(15-24)21(26)13-17-9-6-5-7-10-17/h5-7,9-10,14,16,18H,4,8,11-13,15H2,1-3H3
• InChIKey: CAXFZRJBAUCHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395791
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7437139
• LogD (pH = 7.4): 3.7437823
• Log P: 3.7437832
• 摩尔折射率: 118.7531 cm^3
• 极化性: 40.84917 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6