N-cyclopropyl-5-(phenoxymethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 687425
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c23-19(22(16-6-7-16)11-14-8-9-25-13-14)18-10-15(20-21-18)12-24-17-4-2-1-3-5-17/h1-5,8-10,13,16H,6-7,11-12H2,(H,20,21)
• InChIKey: BJEJYARIPSVHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4185426
• LogD (pH = 7.4): 3.4176583
• Log P: 3.4185553
• 摩尔折射率: 98.1281 cm^3
• 极化性: 36.97804 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7