2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 637140
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C17H27N5O/c1-12-9-13(2)22(18-12)16-5-6-20(10-16)11-17-14(3)19-21(7-8-23)15(17)4/h9,16,23H,5-8,10-11H2,1-4H3
• InChIKey: BCPTWGFYIHAIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2899277
• LogD (pH = 7.4): -0.5222831
• Log P: 0.49204642
• 摩尔折射率: 114.8378 cm^3
• 极化性: 34.733383 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 1.02
• LOG S: -1.38
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5