N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 615288
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(n(c(nc1)C)C)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C14H21N5/c1-11-15-7-14(18(11)3)10-19(13-4-5-13)9-12-6-16-17(2)8-12/h6-8,13H,4-5,9-10H2,1-3H3
• InChIKey: GEOSOXOLCNKLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3296034
• LogD (pH = 7.4): 0.43206397
• Log P: 0.6808122
• 摩尔折射率: 87.4976 cm^3
• 极化性: 28.828234 Å^3
• 极化表面积: 38.88 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: 0
• Log P: -0.19
• LOG S: -1.23
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5