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

• ChemBase编号: 654176
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C15H21N5O/c1-5-8-20-9-13(11(2)18-20)15(21)19(4)12(3)14-6-7-16-10-17-14/h6-7,9-10,12H,5,8H2,1-4H3
• InChIKey: BWBDGRIGMRTLOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1608418
• LogD (pH = 7.4): 1.1609957
• Log P: 1.1609977
• 摩尔折射率: 92.9459 cm^3
• 极化性: 30.518503 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5