N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 403773
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1c(ncs1)C)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1scnc1C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H30N4O2S/c1-21-27(35-20-29-21)15-18-34-26-13-7-22(8-14-26)19-31(24-5-2-3-6-24)28(33)23-9-11-25(12-10-23)32-17-4-16-30-32/h4,7-14,16-17,20,24H,2-3,5-6,15,18-19H2,1H3
• InChIKey: NADCBLBLKDRQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-cyclopentyl-N-{4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2129846
• LogD (pH = 7.4): 5.2142806
• Log P: 5.2142973
• 摩尔折射率: 139.8425 cm^3
• 极化性: 53.55153 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.6
• LOG S: -7.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9