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

• ChemBase编号: 558965
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)CN1CCCC1
• InChI: InChI=1S/C17H26N6S/c1-2-23-15(13-21-8-3-4-9-21)19-20-16(23)14-5-10-22(11-6-14)17-18-7-12-24-17/h7,12,14H,2-6,8-11,13H2,1H3
• InChIKey: JBHSVGDHKZRQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 4-[4-ethyl-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): 0.13215806
• LogD (pH = 7.4): 1.5627519
• Log P: 1.7390224
• 摩尔折射率: 99.6322 cm^3
• 极化性: 36.786045 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: 1.43
• LOG S: -1.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5