1-(2-methoxyphenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 437274
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H19N5O2/c1-13(15-8-9-19-12-20-15)22(2)18(24)14-10-21-23(11-14)16-6-4-5-7-17(16)25-3/h4-13H,1-3H3
• InChIKey: UINKSUFTMUQWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6505572
• LogD (pH = 7.4): 1.650584
• Log P: 1.6505843
• 摩尔折射率: 95.0033 cm^3
• 极化性: 36.09257 Å^3
• 极化表面积: 73.14 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: 0.68
• LOG S: -2.24
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5