N-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 319978
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H21N3O2S/c24-20(18-11-21-22-19(18)16-5-2-1-3-6-16)23(12-15-8-10-26-14-15)13-17-7-4-9-25-17/h1-3,5-6,8,10-11,14,17H,4,7,9,12-13H2,(H,21,22)
• InChIKey: TZRNEVMVFABCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.5319731
• LogD (pH = 7.4): 3.5318182
• Log P: 3.532002
• 摩尔折射率: 103.3545 cm^3
• 极化性: 40.17502 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.77049
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1