4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 771009
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H27N7/c1-22-10-2-3-14(22)6-11-23-12-9-19-17(23)16-13-24(21-20-16)15-4-7-18-8-5-15/h9,12-15,18H,2-8,10-11H2,1H3
• InChIKey: GMXDHHAAQSJTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.99117
• LogD (pH = 7.4): -4.360589
• Log P: 0.72398365
• 摩尔折射率: 116.1516 cm^3
• 极化性: 36.889744 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.81
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5