5-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase编号: 317263
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(nnn(c1)Cc1cc(CN2CCCC2)ccc1)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1nnn(c1)Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H20N6/c1-2-7-23(6-1)11-15-4-3-5-16(8-15)12-24-13-18(21-22-24)17-9-19-14-20-10-17/h3-5,8-10,13-14H,1-2,6-7,11-12H2
• InChIKey: WHIXUFNEMUHNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC传统名: 5-(1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3-triazol-4-yl)pyrimidine
• 别名: 5-{1-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1019561
• LogD (pH = 7.4): 0.3649889
• Log P: 2.2014627
• 摩尔折射率: 105.4432 cm^3
• 极化性: 36.80665 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.77
• LOG S: -1.19
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5