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

• ChemBase编号: 541718
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CCn2nc(cc2)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C20H32N6O/c1-17-5-14-26(22-17)15-8-19(27)24-12-6-18(7-13-24)20-21-9-16-25(20)11-4-10-23(2)3/h5,9,14,16,18H,4,6-8,10-13,15H2,1-3H3
• InChIKey: WGICACMGMXGDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6335967
• LogD (pH = 7.4): -1.8071439
• Log P: 0.46445882
• 摩尔折射率: 118.9254 cm^3
• 极化性: 41.171955 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8