N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 763261
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cnn(c1)C(C)C)C1CCCC1
• InChI: InChI=1S/C18H25N3OS/c1-13(2)21-11-15(10-19-21)18(22)20(16-6-4-5-7-16)12-17-9-8-14(3)23-17/h8-11,13,16H,4-7,12H2,1-3H3
• InChIKey: VSSLCVCKZBCCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-isopropyl-N-[(5-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
• 别名: N-cyclopentyl-1-isopropyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1103864
• LogD (pH = 7.4): 4.1103983
• Log P: 4.1103983
• 摩尔折射率: 105.9726 cm^3
• 极化性: 35.748993 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5