{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 749687
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)CCCc1nccn1C
• InChI: InChI=1S/C17H23ClN6O/c1-12-10-14(21-25-12)16-13(17(18)24(4)20-16)11-22(2)8-5-6-15-19-7-9-23(15)3/h7,9-10H,5-6,8,11H2,1-4H3
• InChIKey: HOHCGWUEQNSNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2939787
• LogD (pH = 7.4): 1.1109939
• Log P: 2.0731103
• 摩尔折射率: 110.5394 cm^3
• 极化性: 38.349663 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.73
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7