4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 491903
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-4-1-2-5-20(19)27-12-3-10-24-27)25-13-8-18(9-14-25)21-23-11-15-26(21)16-17-6-7-17/h1-5,10-12,15,17-18H,6-9,13-14,16H2
• InChIKey: YDDJYBOPRBNJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9551986
• LogD (pH = 7.4): 2.6050887
• Log P: 2.635607
• 摩尔折射率: 109.3219 cm^3
• 极化性: 41.685047 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5