1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 640697
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O/c1-3-21-15(12-19-8-4-5-9-19)17-18-16(21)14-6-10-20(11-7-14)13(2)22/h14H,3-12H2,1-2H3
• InChIKey: CDNXCKIURXCUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8171641
• LogD (pH = 7.4): -0.42590266
• Log P: -0.26824626
• 摩尔折射率: 88.7232 cm^3
• 极化性: 33.245594 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4