N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase编号: 567315
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)CCn1ccc(n1)C
• InChI: InChI=1S/C25H31N3O2S/c1-20-11-14-27(26-20)15-12-25(29)28(22-7-2-3-8-22)19-21-6-4-9-23(18-21)30-16-13-24-10-5-17-31-24/h4-6,9-11,14,17-18,22H,2-3,7-8,12-13,15-16,19H2,1H3
• InChIKey: BMRWDEWAEBXOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(3-methylpyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• 别名: N-cyclopentyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.734326
• LogD (pH = 7.4): 4.7353873
• Log P: 4.735401
• 摩尔折射率: 135.8094 cm^3
• 极化性: 48.064285 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.18
• LOG S: -7.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10