N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 762626
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(ncc(c1)CN(C(=O)CCc1c(ncs1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-18(26-13-20-14)7-8-19(24)22(2)11-15-10-21-23(12-15)16-5-4-6-17(9-16)25-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3
• InChIKey: RUVIHXYKWBTNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2708304
• LogD (pH = 7.4): 2.2711904
• Log P: 2.271195
• 摩尔折射率: 102.7577 cm^3
• 极化性: 39.465706 Å^3
• 极化表面积: 60.25 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: 1.45
• LOG S: -3.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7