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

• ChemBase编号: 676894
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncsc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1scc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H23N7S/c1-6-20-24(7-1)11-17-21-22-18(25(17)16-2-3-16)14-4-8-23(9-5-14)10-15-12-26-13-19-15/h1,6-7,12-14,16H,2-5,8-11H2
• InChIKey: GALWBZYYQIOTKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5974238
• LogD (pH = 7.4): 0.7463205
• Log P: 0.8834927
• 摩尔折射率: 113.6457 cm^3
• 极化性: 38.30514 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.16
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6