1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 591755
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C1CNCC1)n1cccn1
• InChI: InChI=1S/C19H27N5O/c1-25-18-3-4-19(24-8-2-6-21-24)16(13-18)15-22-9-11-23(12-10-22)17-5-7-20-14-17/h2-4,6,8,13,17,20H,5,7,9-12,14-15H2,1H3
• InChIKey: YPQUOJFQLAYWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1891313
• LogD (pH = 7.4): -2.2355647
• Log P: 1.2737079
• 摩尔折射率: 100.7667 cm^3
• 极化性: 39.628845 Å^3
• 极化表面积: 45.56 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.9
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 5