4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 864439
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nnn(c1)Cc1cc(CN2CCCC2)ccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H22N6/c1-22-10-7-19-18(22)17-14-24(21-20-17)13-16-6-4-5-15(11-16)12-23-8-2-3-9-23/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3
• InChIKey: XRVGGZAZNRVQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.764323
• LogD (pH = 7.4): 0.7706144
• Log P: 2.607724
• 摩尔折射率: 116.5958 cm^3
• 极化性: 36.477737 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.09
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5