[(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 357673
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(cc([nH]1)CN(CCc1cn(nc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1[nH]nc(c1)C1CC1)CCc1cnn(c1)C
• InChI: InChI=1S/C14H21N5/c1-18(6-5-11-8-15-19(2)9-11)10-13-7-14(17-16-13)12-3-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
• InChIKey: IEBPTNDXBVJUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.450239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94153243
• LogD (pH = 7.4): 0.81837445
• Log P: 1.4909885
• 摩尔折射率: 88.4273 cm^3
• 极化性: 28.824657 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: 1.18
• LOG S: -1.09
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6