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

• ChemBase编号: 760533
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(C2CN(C(=O)CCc3c([nH]nc3C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H32N6O/c1-15-18(16(2)23-22-15)7-8-19(27)26-10-5-6-17(14-26)20-21-9-11-25(20)13-12-24(3)4/h9,11,17H,5-8,10,12-14H2,1-4H3,(H,22,23)
• InChIKey: JRVYROGAVAUSFD-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)propan-1-one
• 别名: 2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.4845977
• LogD (pH = 7.4): -0.52573997
• Log P: 1.0036128
• 摩尔折射率: 108.9643 cm^3
• 极化性: 41.092117 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1