[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 774119
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: c1(c(n(nc1C)C)Cl)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(Cc1c(C)nn(c1Cl)C)C)c1ccccn1
• InChI: InChI=1S/C15H21ClN4O/c1-11-12(15(16)20(3)18-11)9-19(2)14(10-21-4)13-7-5-6-8-17-13/h5-8,14H,9-10H2,1-4H3
• InChIKey: VGEISXIXVWDXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2531034
• LogD (pH = 7.4): 1.5409389
• Log P: 1.5461816
• 摩尔折射率: 95.6238 cm^3
• 极化性: 32.68639 Å^3
• 极化表面积: 43.18 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: 1.34
• LOG S: -0.29
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6