[(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 791174
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cc(n[nH]1)C1CC1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H23N5/c1-9-15(10(2)17-16-9)11(3)20(4)8-13-7-14(19-18-13)12-5-6-12/h7,11-12H,5-6,8H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: BMSZJQNBBARPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.34555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16980651
• LogD (pH = 7.4): 1.6315862
• Log P: 1.8261577
• 摩尔折射率: 82.6163 cm^3
• 极化性: 30.662369 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.2
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5