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

• ChemBase编号: 464706
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H19ClN6O/c1-12-8-13(2)24(21-12)7-6-19-17(25)16-11-23(22-20-16)10-14-4-3-5-15(18)9-14/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,19,25)
• InChIKey: IBTPIJDVZLWZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.366447
• LogD (pH = 7.4): 2.36937
• Log P: 2.369427
• 摩尔折射率: 119.0725 cm^3
• 极化性: 35.98067 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.71
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6