N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 507191
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1nnn(c1)CC1CCCNC1)C1CC1
• InChI: InChI=1S/C18H25N5OS/c1-13-4-7-16(25-13)11-23(15-5-6-15)18(24)17-12-22(21-20-17)10-14-3-2-8-19-9-14/h4,7,12,14-15,19H,2-3,5-6,8-11H2,1H3
• InChIKey: HUOLMJCBJALRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6322685
• LogD (pH = 7.4): -0.16146277
• Log P: 2.5987682
• 摩尔折射率: 110.4638 cm^3
• 极化性: 37.53962 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6