N-[(3-methylthiophen-2-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 758520
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n1n(cc(n1)CN(C1CC1)Cc1c(ccs1)C)c1ccccc1
• Canonical SMILES: Cc1ccsc1CN(C1CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-14-9-10-23-18(14)13-21(16-7-8-16)11-15-12-22(20-19-15)17-5-3-2-4-6-17/h2-6,9-10,12,16H,7-8,11,13H2,1H3
• InChIKey: GZKQGIFWIKYUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(3-methyl-2-thienyl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-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): 2.861169
• LogD (pH = 7.4): 4.1869483
• Log P: 4.3173976
• 摩尔折射率: 94.5521 cm^3
• 极化性: 36.53496 Å^3
• 极化表面积: 33.95 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: 3.94
• LOG S: -3.92
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6