N-butyl-2-methyl-3-(1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 386454
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C(Cn1cccn1)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3OS/c1-3-4-8-18(12-15-6-10-21-13-15)16(20)14(2)11-19-9-5-7-17-19/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3
• InChIKey: PLMVDMMVUBVNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-3-(1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-2-methyl-3-(pyrazol-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-butyl-2-methyl-3-(1H-pyrazol-1-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1281776
• LogD (pH = 7.4): 3.1283102
• Log P: 3.1283119
• 摩尔折射率: 97.5275 cm^3
• 极化性: 33.160995 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8