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

• ChemBase编号: 646244
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15-16(2)22-25(17(15)3)11-7-19(26)23-9-5-18(6-10-23)20-21-8-12-24(20)13-14-27-4/h8,12,18H,5-7,9-11,13-14H2,1-4H3
• InChIKey: MEWADGHTRMGXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3767512
• LogD (pH = 7.4): 1.0223283
• Log P: 1.0518618
• 摩尔折射率: 117.2753 cm^3
• 极化性: 40.193092 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7