4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 857354
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)17-11-18(23-22-17)14-6-9-24(10-7-14)12-15-3-4-19(25-15)16-5-8-20-21-16/h3-5,8,11,13-14H,6-7,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: WTSPRFNQYFEGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.200866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.045576043
• LogD (pH = 7.4): 1.7700189
• Log P: 3.024463
• 摩尔折射率: 99.5411 cm^3
• 极化性: 38.579082 Å^3
• 极化表面积: 73.74 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: 2
• Log P: 2.59
• LOG S: -2.88
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5