N-cyclopentyl-1,3-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 399963
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(C(=O)N(Cc2cc(OCCc3sccc3)ccc2)C2CCCC2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C
• InChI: InChI=1S/C24H29N3O2S/c1-18-15-23(26(2)25-18)24(28)27(20-8-3-4-9-20)17-19-7-5-10-21(16-19)29-13-12-22-11-6-14-30-22/h5-7,10-11,14-16,20H,3-4,8-9,12-13,17H2,1-2H3
• InChIKey: IBPRKZZURGFUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1,3-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2,5-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazole-3-carboxamide
• 别名: N-cyclopentyl-1,3-dimethyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5978703
• LogD (pH = 7.4): 4.5979877
• Log P: 4.597989
• 摩尔折射率: 132.1591 cm^3
• 极化性: 45.935 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -7.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8