N-cyclopentyl-1-methyl-3-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 428354
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCC1)Cc1ccc(s1)C)C)C
• InChI: InChI=1S/C20H29N3OS/c1-14(2)11-16-12-19(22(4)21-16)20(24)23(17-7-5-6-8-17)13-18-10-9-15(3)25-18/h9-10,12,14,17H,5-8,11,13H2,1-4H3
• InChIKey: DZBAOJSVWPIQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-3-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-5-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-isobutyl-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.820427
• LogD (pH = 7.4): 4.8205094
• Log P: 4.8205104
• 摩尔折射率: 115.0507 cm^3
• 极化性: 39.349632 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.78
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6