N-cyclopropyl-1-[2-(piperidin-2-yl)ethyl]-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 631268
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H25N5OS/c24-18(23(16-4-5-16)11-14-7-10-25-13-14)17-12-22(21-20-17)9-6-15-3-1-2-8-19-15/h7,10,12-13,15-16,19H,1-6,8-9,11H2
• InChIKey: AZLRWNGMYJYDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(piperidin-2-yl)ethyl]-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(piperidin-2-yl)ethyl]-N-(thiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-piperidin-2-ylethyl)-N-(3-thienylmethyl)-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): -0.95279753
• LogD (pH = 7.4): -0.53715926
• Log P: 2.280242
• 摩尔折射率: 110.1498 cm^3
• 极化性: 37.615307 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7