N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 841775
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cccc(c1)n1cccn1)C1CC1
• InChI: InChI=1S/C19H19N3OS/c1-14-6-9-18(24-14)13-21(16-7-8-16)19(23)15-4-2-5-17(12-15)22-11-3-10-20-22/h2-6,9-12,16H,7-8,13H2,1H3
• InChIKey: OIPDEXBRHXWNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.105779
• LogD (pH = 7.4): 4.105836
• Log P: 4.1058364
• 摩尔折射率: 97.0615 cm^3
• 极化性: 36.87706 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: 2.61
• LOG S: -3.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5