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

• ChemBase编号: 323209
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1noc(c1)C1CC1)C)Cl)C
• InChI: InChI=1S/C15H21ClN4O/c1-4-13-12(15(16)20(3)17-13)9-19(2)8-11-7-14(21-18-11)10-5-6-10/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: GOKXOQYUYABAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0519602
• LogD (pH = 7.4): 2.28337
• Log P: 2.287285
• 摩尔折射率: 95.4039 cm^3
• 极化性: 31.773945 Å^3
• 极化表面积: 47.09 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: 2.6
• LOG S: -2.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6