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

• ChemBase编号: 436454
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)CC1CC1
• InChI: InChI=1S/C18H25N7O/c26-17(9-13-1-2-13)23-7-5-14(6-8-23)18-22-21-16(25(18)15-3-4-15)10-24-12-19-11-20-24/h11-15H,1-10H2
• InChIKey: LRVPAHYUIQHVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07282987
• LogD (pH = 7.4): -0.07247718
• Log P: -0.072472684
• 摩尔折射率: 109.7665 cm^3
• 极化性: 36.475185 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.74
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6