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

• ChemBase编号: 686167
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)25-12-10-21-20(25)17-7-6-11-24(13-17)19(26)9-8-18-15(3)22-23(5)16(18)4/h10,12,14,17H,6-9,11,13H2,1-5H3
• InChIKey: VVHDFPODJLOPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-(1-isopropyl-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): 1.2244251
• LogD (pH = 7.4): 1.8545847
• Log P: 1.8820273
• 摩尔折射率: 115.3286 cm^3
• 极化性: 39.483845 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5