N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(thiophen-3-yl)propanamide

• ChemBase编号: 758481
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCc2cscc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1cscc1
• InChI: InChI=1S/C18H19N3OS/c1-20(18(22)8-5-16-9-12-23-14-16)13-15-3-6-17(7-4-15)21-11-2-10-19-21/h2-4,6-7,9-12,14H,5,8,13H2,1H3
• InChIKey: QBADXGPQCQSPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2866488
• LogD (pH = 7.4): 3.2867053
• Log P: 3.286706
• 摩尔折射率: 93.6623 cm^3
• 极化性: 36.058807 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: 2.83
• LOG S: -3.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6