1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 698969
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H31N5O/c1-15-19(16(2)24-23-15)8-9-20(27)25-11-4-7-18(14-25)21-22-10-12-26(21)13-17-5-3-6-17/h10,12,17-18H,3-9,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: UJTABCRXNBKGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5400481
• LogD (pH = 7.4): 2.1812873
• Log P: 2.210114
• 摩尔折射率: 107.4882 cm^3
• 极化性: 40.678165 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6