2-{3-cyclopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 546887
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: n1(nc(nc1CCc1c(ncs1)C)C1CC1)c1ncccc1
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C16H17N5S/c1-11-13(22-10-18-11)7-8-15-19-16(12-5-6-12)20-21(15)14-4-2-3-9-17-14/h2-4,9-10,12H,5-8H2,1H3
• InChIKey: NFNDLMRDZJSRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3056216
• LogD (pH = 7.4): 3.3075097
• Log P: 3.307534
• 摩尔折射率: 87.2756 cm^3
• 极化性: 32.33671 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.6
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5