4-(1-ethyl-1H-imidazol-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 858326
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CC)CC2)(CC1)Cn1nccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-21-13-9-19-16(21)15-4-11-22(12-5-15)17(24)18(6-7-18)14-23-10-3-8-20-23/h3,8-10,13,15H,2,4-7,11-12,14H2,1H3
• InChIKey: KTBWKGXGRLINGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5639271
• LogD (pH = 7.4): 1.2157644
• Log P: 1.246567
• 摩尔折射率: 103.4713 cm^3
• 极化性: 35.318993 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: 0.66
• LOG S: -2.15
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5