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

• ChemBase编号: 558405
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-15(2)21-22-17(14)6-7-18(25)24-9-4-5-16(13-24)19-20-8-10-23(19)11-12-26-3/h8,10,16H,4-7,9,11-13H2,1-3H3,(H,21,22)
• InChIKey: CYIKCMSEXLPPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53511626
• LogD (pH = 7.4): 1.1661358
• Log P: 1.1939598
• 摩尔折射率: 102.0146 cm^3
• 极化性: 38.433666 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7