N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 496108
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C17H27N7O/c1-13-9-14(2)24(20-13)8-7-22(3)17(25)16-12-23(21-19-16)11-15-5-4-6-18-10-15/h9,12,15,18H,4-8,10-11H2,1-3H3
• InChIKey: GRRFOEURYRDKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.823515
• LogD (pH = 7.4): -2.349768
• Log P: 0.41050088
• 摩尔折射率: 119.4274 cm^3
• 极化性: 36.348476 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.24
• LOG S: -2.83
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6