N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 399148
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: C1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)(CC1)Cn1nccc1
• Canonical SMILES: CN(C(=O)C1(CC1)Cn1cccn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-22(18(24)19(8-9-19)14-23-11-5-10-20-23)12-16-13-25-17(21-16)15-6-3-2-4-7-15/h2-7,10-11,13H,8-9,12,14H2,1H3
• InChIKey: AQFBVZOTSDSFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.881053
• LogD (pH = 7.4): 2.8812912
• Log P: 2.8812943
• 摩尔折射率: 119.0347 cm^3
• 极化性: 38.14723 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6