1,3-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 475365
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C25H31N5O3/c1-20-16-24(28(2)27-20)25(31)30(19-22-7-3-4-9-26-22)18-21-6-5-8-23(17-21)33-15-12-29-10-13-32-14-11-29/h3-9,16-17H,10-15,18-19H2,1-2H3
• InChIKey: ZEVLYQSGTPAQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5036099
• LogD (pH = 7.4): 1.6333357
• Log P: 1.7056881
• 摩尔折射率: 138.4051 cm^3
• 极化性: 48.68541 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.59
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9