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

• ChemBase编号: 793224
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(C)C)CN1CCCC1
• InChI: InChI=1S/C17H31N5/c1-4-22-16(13-20-9-5-6-10-20)18-19-17(22)15-7-11-21(12-8-15)14(2)3/h14-15H,4-13H2,1-3H3
• InChIKey: GSGJZYIFWQEOTD-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-(propan-2-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-isopropylpiperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5019917
• LogD (pH = 7.4): -0.4970972
• Log P: 1.2782423
• 摩尔折射率: 93.6194 cm^3
• 极化性: 35.322304 Å^3
• 极化表面积: 37.19 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: 2.33
• LOG S: -2.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5