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

• ChemBase编号: 761032
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C2CN(C(=O)CCc3c([nH]nc3C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H29N5O2/c1-14-17(15(2)22-21-14)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: NZADVZIZMHDMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27596134
• LogD (pH = 7.4): 0.91012836
• Log P: 0.9379927
• 摩尔折射率: 101.9887 cm^3
• 极化性: 38.43073 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