[1-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine

• ChemBase编号: 324505
• 分子式: C18H28ClN5O
• 平均质量: 365.90082
• 单一同位素质量: 365.19823822
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1c(Cl)n(nc1c1noc(c1)C)C)C)C
• InChI: InChI=1S/C18H28ClN5O/c1-12-10-16(21-25-12)17-15(18(19)23(5)20-17)11-24-8-6-14(7-9-24)13(2)22(3)4/h10,13-14H,6-9,11H2,1-5H3
• InChIKey: UPAVNJDBENIQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• IUPAC传统名: [1-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• 别名: 1-(1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3613572
• LogD (pH = 7.4): -0.9050257
• Log P: 2.5485725
• 摩尔折射率: 113.9818 cm^3
• 极化性: 40.25265 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.23
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5