4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 542384
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H26N6S/c1-2-9-22(8-1)13-16-20-21-17(24(16)15-3-4-15)14-5-10-23(11-6-14)18-19-7-12-25-18/h7,12,14-15H,1-6,8-11,13H2
• InChIKey: UGRBLNMYAXATQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2338331
• LogD (pH = 7.4): 1.669042
• Log P: 1.8477789
• 摩尔折射率: 102.0948 cm^3
• 极化性: 37.901073 Å^3
• 极化表面积: 50.08 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: 0.88
• LOG S: -1.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5