3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 727688
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(CC2OCCC2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)n1nc(cc1C)C)CC1CCCO1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-13-17(2)25(22-16)19-8-5-7-18(14-19)21(26)24(11-10-23(3)4)15-20-9-6-12-27-20/h5,7-8,13-14,20H,6,9-12,15H2,1-4H3
• InChIKey: NDSQQTHHKRDOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73034126
• LogD (pH = 7.4): 1.026349
• Log P: 2.1252217
• 摩尔折射率: 109.3065 cm^3
• 极化性: 41.825993 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7