N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)cyclopropanamine

• ChemBase编号: 320417
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6OS/c1-20-8-7-17-14(20)10-22(12-3-4-12)9-13-5-6-15(23-13)24-16-19-18-11-21(16)2/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: ZODMPTOPWVJSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)cyclopropanamine
• IUPAC传统名: N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5878443
• LogD (pH = 7.4): 1.4137466
• Log P: 1.4503442
• 摩尔折射率: 95.4723 cm^3
• 极化性: 35.746914 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.18
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7