1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 421510
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-18(2)15-20-16-21(26-25-20)17-27-13-9-23(10-14-27)30-22-7-5-19(6-8-22)24(29)28-11-3-4-12-28/h5-8,16,18,23H,3-4,9-15,17H2,1-2H3,(H,25,26)
• InChIKey: ACUHVSIDFCMWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.354651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6430435
• LogD (pH = 7.4): 2.9765937
• Log P: 3.109971
• 摩尔折射率: 120.9862 cm^3
• 极化性: 46.005676 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6