3-[1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]piperidine

• ChemBase编号: 361336
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(nc(cc1C)C)CC1(CC1)Cn1nnc(c1)C1CNCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)Cn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C17H26N6/c1-13-8-14(2)23(20-13)12-17(5-6-17)11-22-10-16(19-21-22)15-4-3-7-18-9-15/h8,10,15,18H,3-7,9,11-12H2,1-2H3
• InChIKey: DXMYBQDGQPNOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]piperidine
• IUPAC传统名: 3-[1-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,2,3-triazol-4-yl]piperidine
• 别名: 3-[1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6544365
• LogD (pH = 7.4): -0.6665898
• Log P: 1.5395069
• 摩尔折射率: 112.7436 cm^3
• 极化性: 34.434143 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 1.48
• LOG S: -1.75
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5