1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]azepane

• ChemBase编号: 483875
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCCCCC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCCCCC1
• InChI: InChI=1S/C17H25N5/c1-3-10-22-14(2)15(13-19-22)16-8-9-18-17(20-16)21-11-6-4-5-7-12-21/h8-9,13H,3-7,10-12H2,1-2H3
• InChIKey: LMKHXYJVNJUAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]azepane
• IUPAC传统名: 1-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]azepane
• 别名: 1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.669443
• LogD (pH = 7.4): 3.6713037
• Log P: 3.6713276
• 摩尔折射率: 101.9298 cm^3
• 极化性: 34.98358 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4