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

• ChemBase编号: 332261
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCCn2nccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCCn1cccn1)C
• InChI: InChI=1S/C18H29N7O/c1-22(2)14-16-20-21-18(23(16)3)15-7-4-10-24(13-15)17(26)8-5-11-25-12-6-9-19-25/h6,9,12,15H,4-5,7-8,10-11,13-14H2,1-3H3
• InChIKey: HQKHBYIQTJELJG-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)-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(pyrazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2846253
• LogD (pH = 7.4): -0.29802412
• Log P: -0.2468354
• 摩尔折射率: 114.1363 cm^3
• 极化性: 38.542885 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7