1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase编号: 431164
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCc2n(ccc2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCc1cccn1C)C
• InChI: InChI=1S/C19H30N6O/c1-22(2)14-17-20-21-19(24(17)4)15-7-5-12-25(13-15)18(26)10-9-16-8-6-11-23(16)3/h6,8,11,15H,5,7,9-10,12-14H2,1-4H3
• InChIKey: GQVIORSWWGFIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5660355
• LogD (pH = 7.4): 0.4204311
• Log P: 0.4716181
• 摩尔折射率: 105.2895 cm^3
• 极化性: 39.348602 Å^3
• 极化表面积: 59.19 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: 0.89
• LOG S: -2.57
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6