4-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 546975
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C#N)(CC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(C)C#N
• InChI: InChI=1S/C15H24N4/c1-4-7-19-13(2)14(10-17-19)11-18-8-5-15(3,12-16)6-9-18/h10H,4-9,11H2,1-3H3
• InChIKey: YUBONBGPZIUQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carbonitrile
• 别名: 4-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.71
• 极化表面积: 44.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08907095
• LogD (pH = 7.4): 1.6210109
• Log P: 2.108468
• 摩尔折射率: 89.7886 cm^3
• 极化性: 29.711067 Å^3
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4