N,1-dimethyl-3-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 672883
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)13-8-14(20(5)18-13)15(21)19(4)11(3)12-6-7-16-9-17-12/h6-11H,1-5H3
• InChIKey: MNTXFQSPTUXTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[1-(pyrimidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4450952
• LogD (pH = 7.4): 1.4451894
• Log P: 1.4451905
• 摩尔折射率: 92.7522 cm^3
• 极化性: 30.519436 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -1.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4