1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 415501
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-4-28-21(13-20(26-28)16(2)3)23(29)27-12-8-11-18(15-27)22-19(14-24-25-22)17-9-6-5-7-10-17/h5-7,9-10,13-14,16,18H,4,8,11-12,15H2,1-3H3,(H,24,25)
• InChIKey: MWYUVPAOGMMKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4568672
• LogD (pH = 7.4): 3.4570005
• Log P: 3.4570024
• 摩尔折射率: 127.7171 cm^3
• 极化性: 44.860626 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5