N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 538291
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(s2)C2CCCO2)CC1
• InChI: InChI=1S/C19H25N3O2S/c1-13-10-14(2)22(21-13)12-19(7-8-19)11-20-18(23)17-6-5-16(25-17)15-4-3-9-24-15/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: ZYMXLXWHTZWCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8809395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5596223
• LogD (pH = 7.4): 2.5626073
• Log P: 2.5626457
• 摩尔折射率: 110.0415 cm^3
• 极化性: 37.588085 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.7
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6