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

• ChemBase编号: 651096
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC2CC2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC1CC1)Cn1cncn1
• InChI: InChI=1S/C18H27N7O/c1-2-25-16(11-24-13-19-12-20-24)21-22-18(25)15-7-9-23(10-8-15)17(26)6-5-14-3-4-14/h12-15H,2-11H2,1H3
• InChIKey: GSJYZDGEQIJPIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.38

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26297313
• LogD (pH = 7.4): 0.26333478
• Log P: 0.2633394
• 摩尔折射率: 111.9049 cm^3
• 极化性: 37.192837 Å^3
• 极化表面积: 81.73 Å^2