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

• ChemBase编号: 855566
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2cncc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1ccnc1)Cn1ncnc1
• InChI: InChI=1S/C18H25N9O/c1-2-27-16(11-26-14-20-12-21-26)22-23-18(27)15-3-8-25(9-4-15)17(28)5-7-24-10-6-19-13-24/h6,10,12-15H,2-5,7-9,11H2,1H3
• InChIKey: BWHCPIFRJPARJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6656504
• LogD (pH = 7.4): -1.2010562
• Log P: -1.1328334
• 摩尔折射率: 117.3794 cm^3
• 极化性: 38.83366 Å^3
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.55
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 7