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

• ChemBase编号: 707246
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)n[nH]c(c1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3OS/c22-18(21(15-6-7-15)11-13-8-9-23-12-13)17-10-16(19-20-17)14-4-2-1-3-5-14/h1-5,8-10,12,15H,6-7,11H2,(H,19,20)
• InChIKey: GCUVUOWOCXUDJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031109
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4989645
• LogD (pH = 7.4): 3.4979892
• Log P: 3.4989786
• 摩尔折射率: 92.1885 cm^3
• 极化性: 35.797985 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.63
• LOG S: -4.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5