({4-cyclopropyl-5-[1-(pyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 685324
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1cccnn1)C
• InChI: InChI=1S/C17H25N7/c1-22(2)12-16-20-21-17(24(16)14-5-6-14)13-7-10-23(11-8-13)15-4-3-9-18-19-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3
• InChIKey: ZTPDQFDLXSDUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyridazin-3-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-cyclopropyl-5-(1-pyridazin-3-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6111709
• LogD (pH = 7.4): 0.43751898
• Log P: 0.49595386
• 摩尔折射率: 97.892 cm^3
• 极化性: 35.38298 Å^3
• 极化表面积: 62.97 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: -0.4
• LOG S: -1.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5