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

• ChemBase编号: 324144
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-16-15-17(2)26(22-16)11-7-19(27)24-9-5-18(6-10-24)20-21-8-12-25(20)14-13-23(3)4/h8,12,15,18H,5-7,9-11,13-14H2,1-4H3
• InChIKey: GSPNJMZLVNKAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8951063
• LogD (pH = 7.4): -0.9271795
• Log P: 0.6040604
• 摩尔折射率: 119.2097 cm^3
• 极化性: 41.093433 Å^3
• 极化表面积: 59.19 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: 1.2
• LOG S: -2.94
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7