[2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 321526
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1(nc(cc1C)C)CC(NCCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5/c1-12-10-14(3)22(21-12)11-13(2)18-9-8-17-19-15-6-4-5-7-16(15)20-17/h4-7,10,13,18H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: QTBKCYDVPKDUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(1H-1,3-benzodiazol-2-yl)ethyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 12.439237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4325312
• LogD (pH = 7.4): -0.13363212
• Log P: 2.1051195
• 摩尔折射率: 99.3953 cm^3
• 极化性: 35.174187 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.12
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6