[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](1H-imidazol-4-ylmethyl)methylamine

• ChemBase编号: 734103
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1nc[nH]c1)C)C
• Canonical SMILES: CN(Cc1nc[nH]c1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N5/c1-10-13(11(2)17-16-10)5-4-6-18(3)8-12-7-14-9-15-12/h7,9H,4-6,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: IYWTWDVNYAHENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](1H-imidazol-4-ylmethyl)methylamine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](1H-imidazol-4-ylmethyl)methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-imidazol-4-ylmethyl)-N-methylpropan-1-amine

理论计算性质

JChem

• 极化性: 27.720947 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.908662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3111094
• LogD (pH = 7.4): 0.3007008
• Log P: 0.9704629
• 摩尔折射率: 74.4305 cm^3

Provided by Chembridge

• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.1