3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 836042
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-15(13-25-17(3)21-16(2)22-25)19(26)24-9-5-8-23(10-11-24)14-18-6-4-7-20-12-18/h4,6-7,12,15H,5,8-11,13-14H2,1-3H3
• InChIKey: YCJMPDXFCBIFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1574138
• LogD (pH = 7.4): 0.42817554
• Log P: 0.71651274
• 摩尔折射率: 113.5459 cm^3
• 极化性: 38.895367 Å^3
• 极化表面积: 67.15 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: 0.08
• LOG S: -1.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5