N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 684836
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(n[nH]c1CNC1CC2(OCC1)CCOCC2)c1ccncc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-6-18-7-2-13(1)16-20-15(21-22-16)12-19-14-3-8-24-17(11-14)4-9-23-10-5-17/h1-2,6-7,14,19H,3-5,8-12H2,(H,20,21,22)
• InChIKey: HVMPIOJUBPIXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 6.686446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3623762
• LogD (pH = 7.4): -1.2770194
• Log P: -1.2299895
• 摩尔折射率: 101.5893 cm^3
• 极化性: 35.504658 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.91
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 4