{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase编号: 722235
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H20ClN5O2/c1-10-6-14(21-24-10)16-13(17(18)23(3)19-16)9-22(2)8-12-7-15(25-20-12)11-4-5-11/h6-7,11H,4-5,8-9H2,1-3H3
• InChIKey: QVIYYEKHUXMVJT-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}[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.937631
• LogD (pH = 7.4): 2.4267097
• Log P: 2.4384117
• 摩尔折射率: 107.1694 cm^3
• 极化性: 36.891132 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.24
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6