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

• ChemBase编号: 776430
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)C(C)C)C1CC1)Cn1nccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H26N6/c1-13(2)21-10-6-14(7-11-21)17-20-19-16(23(17)15-4-5-15)12-22-9-3-8-18-22/h3,8-9,13-15H,4-7,10-12H2,1-2H3
• InChIKey: PHTOWGGBTDPZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-isopropylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-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): -2.0191336
• LogD (pH = 7.4): -0.4347274
• Log P: 1.1921378
• 摩尔折射率: 103.5143 cm^3
• 极化性: 34.59393 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: 1.18
• LOG S: -1.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5