N-methyl-5-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 721175
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)cc(sc1)C(C)C
• Canonical SMILES: CN(C(=O)c1csc(c1)C(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N3OS/c1-14(2)18-11-16(13-24-18)19(23)21(3)12-15-6-4-7-17(10-15)22-9-5-8-20-22/h4-11,13-14H,12H2,1-3H3
• InChIKey: DDADRJVWAUJMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}thiophene-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.239363
• LogD (pH = 7.4): 4.2394195
• Log P: 4.2394204
• 摩尔折射率: 99.0618 cm^3
• 极化性: 37.61551 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: 3.57
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5