(3-{2-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 696547
• 分子式: C18H27ClN6O
• 平均质量: 378.89958
• 单一同位素质量: 378.19348719
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)n(ncc1Cl)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C18H27ClN6O/c1-22(2)8-5-10-24-11-7-20-17(24)14-6-4-9-25(13-14)18(26)16-15(19)12-21-23(16)3/h7,11-12,14H,4-6,8-10,13H2,1-3H3
• InChIKey: GNHXSJJQOIASBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4-chloro-2-methylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1276495
• LogD (pH = 7.4): -1.3142203
• Log P: 0.95562875
• 摩尔折射率: 115.3344 cm^3
• 极化性: 39.226562 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.44
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6