N-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 621113
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1n(ccn1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5/c1-15-4-5-19(10-16(15)2)25-13-17(11-22-25)12-24(18-6-7-18)14-20-21-8-9-23(20)3/h4-5,8-11,13,18H,6-7,12,14H2,1-3H3
• InChIKey: BJLZUJLCFBXQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.532362
• LogD (pH = 7.4): 3.359042
• Log P: 3.395714
• 摩尔折射率: 102.0471 cm^3
• 极化性: 39.123672 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.13
• LOG S: -3.31
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6