2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 732903
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cccc(n1)C
• InChI: InChI=1S/C19H29N5O/c1-17-5-2-6-18(21-17)15-23-13-12-22(16-19(23)7-14-25)9-4-11-24-10-3-8-20-24/h2-3,5-6,8,10,19,25H,4,7,9,11-16H2,1H3
• InChIKey: YIDXDIANQXOZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4227057
• LogD (pH = 7.4): -0.6131755
• Log P: 0.47609726
• 摩尔折射率: 111.2489 cm^3
• 极化性: 38.87424 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.64
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8