N-ethyl-6-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide

• ChemBase编号: 382796
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(ncc(c1)CN(c1ncc(C(=O)N(CC)C)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cnn(c1)c1cccc(c1)OC)C)C
• InChI: InChI=1S/C21H25N5O2/c1-5-24(2)21(27)17-9-10-20(22-13-17)25(3)14-16-12-23-26(15-16)18-7-6-8-19(11-18)28-4/h6-13,15H,5,14H2,1-4H3
• InChIKey: NUGNVYDWCNUFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6803172
• LogD (pH = 7.4): 2.764304
• Log P: 2.7654955
• 摩尔折射率: 111.7011 cm^3
• 极化性: 41.793995 Å^3
• 极化表面积: 63.49 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: 2.19
• LOG S: -3.84
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7