{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 314817
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(n(n2cnnc2)c(c1)C)C)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1cc(n(c1C)n1cnnc1)C)C
• InChI: InChI=1S/C19H29N7/c1-13(2)24(10-19-15(4)22-23(7)17(19)6)9-18-8-14(3)26(16(18)5)25-11-20-21-12-25/h8,11-13H,9-10H2,1-7H3
• InChIKey: VSSOQGBZNBXFRU-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}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2543285
• LogD (pH = 7.4): -0.5085532
• Log P: 0.64721346
• 摩尔折射率: 122.5339 cm^3
• 极化性: 39.48713 Å^3
• 极化表面积: 56.7 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.5
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 6