3-(1H-imidazol-1-ylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 742802
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C17H25N5/c1-3-7-22-13-17(15(2)19-22)12-20-8-4-5-16(10-20)11-21-9-6-18-14-21/h3,6,9,13-14,16H,1,4-5,7-8,10-12H2,2H3
• InChIKey: TZUHFKCSGYJTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6833851
• LogD (pH = 7.4): 0.24426332
• Log P: 1.6223686
• 摩尔折射率: 101.35 cm^3
• 极化性: 34.195713 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.97
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6