methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 524654
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H23N5/c1-5-6-19-12(3)13(8-15-19)9-18(4)10-14-7-11(2)16-17-14/h7-8H,5-6,9-10H2,1-4H3,(H,16,17)
• InChIKey: IJKFQWVMMBAVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1-propylpyrazol-4-yl)methyl][(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7204115
• LogD (pH = 7.4): 1.6831235
• Log P: 1.7310846
• 摩尔折射率: 90.8539 cm^3
• 极化性: 29.551653 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6