2-(1-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 426943
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCn1nccc1)C)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CCn1cccn1
• InChI: InChI=1S/C17H29N7/c1-14(5-12-23-9-4-8-19-23)22-10-6-15(7-11-22)24-13-16(20-21-24)17(2,3)18/h4,8-9,13-15H,5-7,10-12,18H2,1-3H3
• InChIKey: MJBNYJDKIUBCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1805563
• LogD (pH = 7.4): -2.295823
• Log P: 0.9619223
• 摩尔折射率: 118.2045 cm^3
• 极化性: 36.920296 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.9
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 10