({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)(pentan-3-yl)amine

• ChemBase编号: 850701
• 分子式: C14H25N3
• 平均质量: 235.3684
• 单一同位素质量: 235.20484782
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(CC)CC
• Canonical SMILES: CCC(NCC1(CC1)Cn1ccnc1C)CC
• InChI: InChI=1S/C14H25N3/c1-4-13(5-2)16-10-14(6-7-14)11-17-9-8-15-12(17)3/h8-9,13,16H,4-7,10-11H2,1-3H3
• InChIKey: AQZRVHPBSITOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)(pentan-3-yl)amine
• IUPAC传统名: ({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)(pentan-3-yl)amine
• 别名: (1-ethylpropyl)({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amine

理论计算性质

JChem

• 摩尔折射率: 71.1125 cm^3
• 极化性: 28.049826 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0268593
• LogD (pH = 7.4): -1.0203259
• Log P: 2.22345

Provided by Chembridge

• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.95