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

• ChemBase编号: 563522
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C19H28N6/c1-14-12-17(6-9-20-14)24-10-7-15(8-11-24)19-22-21-18(13-23(2)3)25(19)16-4-5-16/h6,9,12,15-16H,4-5,7-8,10-11,13H2,1-3H3
• InChIKey: ONTTZGYYXSWDJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5273783
• LogD (pH = 7.4): -0.3007856
• Log P: 1.0126364
• 摩尔折射率: 102.3067 cm^3
• 极化性: 38.023277 Å^3
• 极化表面积: 50.08 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: 1.11
• LOG S: -1.62
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5