N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 404213
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cc(nn1C)C)Cc1ccccn1)C
• InChI: InChI=1S/C23H29N5O2/c1-18-14-22(27(4)25-18)23(29)28(17-20-9-5-6-11-24-20)16-19-8-7-10-21(15-19)30-13-12-26(2)3/h5-11,14-15H,12-13,16-17H2,1-4H3
• InChIKey: VUOXWXHPUZWYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-1,3-dimethyl-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1614754
• LogD (pH = 7.4): 0.541704
• Log P: 1.9241885
• 摩尔折射率: 129.3306 cm^3
• 极化性: 45.034004 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.55
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8