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

• ChemBase编号: 401476
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)Cn1cncc1)C1CC1
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C17H26N6/c1-13(2)22-8-5-14(6-9-22)17-20-19-16(23(17)15-3-4-15)11-21-10-7-18-12-21/h7,10,12-15H,3-6,8-9,11H2,1-2H3
• InChIKey: GJMIEWFHONARCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.869184
• LogD (pH = 7.4): -0.8241773
• Log P: 0.8694839
• 摩尔折射率: 92.4624 cm^3
• 极化性: 34.600163 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.18
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5