{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 548505
• 分子式: C21H26N8
• 平均质量: 390.48474
• 单一同位素质量: 390.22804287
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C21H26N8/c1-18-11-21(19(2)29(18)28-16-24-25-17-28)14-27(13-20-5-3-6-22-12-20)9-4-8-26-10-7-23-15-26/h3,5-7,10-12,15-17H,4,8-9,13-14H2,1-2H3
• InChIKey: OQEOUTSWUYLUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5387752
• LogD (pH = 7.4): -1.3217585
• Log P: -0.13574685
• 摩尔折射率: 119.3709 cm^3
• 极化性: 42.82424 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.91
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 9