N-cyclopropyl-1-ethyl-5-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 770568
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C15H19N3OS/c1-3-18-11(2)14(8-16-18)15(19)17(13-4-5-13)9-12-6-7-20-10-12/h6-8,10,13H,3-5,9H2,1-2H3
• InChIKey: IETHGFKFVLOOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-5-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-ethyl-5-methyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclopropyl-1-ethyl-5-methyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.225903
• LogD (pH = 7.4): 2.2259467
• Log P: 2.2259471
• 摩尔折射率: 92.6611 cm^3
• 极化性: 30.236343 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: 2.45
• LOG S: -3.4
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5