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

• ChemBase编号: 718850
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(c2n(ccn2)CCCC)CC1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H33N5O/c1-5-6-12-26-15-11-22-21(26)18-9-13-25(14-10-18)20(27)8-7-19-16(2)23-24(4)17(19)3/h11,15,18H,5-10,12-14H2,1-4H3
• InChIKey: KNOGUWZDBRWWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5926824
• LogD (pH = 7.4): 2.2459447
• Log P: 2.276636
• 摩尔折射率: 120.1888 cm^3
• 极化性: 41.324554 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7