1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 827852
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c12c(cnn1cc(cn2)CN1C(CN2CCCC2)CCCC1)c1ccccc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-2-8-20(9-3-1)22-15-25-28-17-19(14-24-23(22)28)16-27-13-5-4-10-21(27)18-26-11-6-7-12-26/h1-3,8-9,14-15,17,21H,4-7,10-13,16,18H2
• InChIKey: FEEBXOMJWKVXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 3-phenyl-6-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07315211
• LogD (pH = 7.4): 1.1979072
• Log P: 3.57617
• 摩尔折射率: 124.8248 cm^3
• 极化性: 45.255424 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 2.34
• LOG S: -2.93
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5