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

• ChemBase编号: 840026
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H28N6O/c1-13-10-16(25-21-13)11-23-8-6-14(7-9-23)18-20-19-17(12-22(2)3)24(18)15-4-5-15/h10,14-15H,4-9,11-12H2,1-3H3
• InChIKey: KKQLZAZWRKUWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0308468
• LogD (pH = 7.4): -0.26762402
• Log P: 0.3482083
• 摩尔折射率: 99.8972 cm^3
• 极化性: 37.14166 Å^3

Provided by Chembridge

• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.97