4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 561816
• 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)C2(CC2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H25N7O/c1-18(6-7-18)17(26)23-8-4-13(5-9-23)16-22-21-15(25(16)14-2-3-14)10-24-12-19-11-20-24/h11-14H,2-10H2,1H3
• InChIKey: QRAKTSFLKJJBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29458243
• LogD (pH = 7.4): 0.29493564
• Log P: 0.29494014
• 摩尔折射率: 109.6924 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.75
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5