N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}cyclopropanamine

• ChemBase编号: 405113
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5S/c1-20-9-8-17-16(20)11-21(12-2-3-12)10-13-4-5-15(22-13)14-6-7-18-19-14/h4-9,12H,2-3,10-11H2,1H3,(H,18,19)
• InChIKey: FDCSVLPWDDNOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.3812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2098842
• LogD (pH = 7.4): 2.4310675
• Log P: 2.5298998
• 摩尔折射率: 88.7286 cm^3
• 极化性: 34.925373 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: 2.14
• LOG S: -2.31
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6