(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 559356
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CCCn1nc(cc1C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H26N6O/c1-13-10-14(2)21(18-13)7-3-6-20-8-4-16(5-9-20)22-11-15(12-23)17-19-22/h10-11,16,23H,3-9,12H2,1-2H3
• InChIKey: WMYNGNMFLJFABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2561915
• LogD (pH = 7.4): -1.6967444
• Log P: -0.018369555
• 摩尔折射率: 112.6622 cm^3
• 极化性: 34.027332 Å^3
• 极化表面积: 72.0 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: -0.49
• LOG S: -1.41
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6