N,N-dimethyl-1-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 550476
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nc(n1)CC(C)C)CN1CC(CC1)N(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CN1CCC(C1)N(C)C)c1ccccn1)C
• InChI: InChI=1S/C18H28N6/c1-14(2)11-16-20-18(13-23-10-8-15(12-23)22(3)4)24(21-16)17-7-5-6-9-19-17/h5-7,9,14-15H,8,10-13H2,1-4H3
• InChIKey: DZNQUDWRVZSJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-amine
• 别名: 1-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.808321
• LogD (pH = 7.4): 0.61204857
• Log P: 2.6659544
• 摩尔折射率: 98.6067 cm^3
• 极化性: 37.458004 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6