5-{1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 449699
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: s1c(C2N(Cc3cc(OC)ccc3)CCC2)ccc1C(=O)Nc1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC1c1ccc(s1)C(=O)Nc1n[nH]cc1
• InChI: InChI=1S/C20H22N4O2S/c1-26-15-5-2-4-14(12-15)13-24-11-3-6-16(24)17-7-8-18(27-17)20(25)22-19-9-10-21-23-19/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H2,21,22,23,25)
• InChIKey: KQBXYTDTKZANQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(3-methoxybenzyl)-2-pyrrolidinyl]-N-1H-pyrazol-3-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.324328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7521495
• LogD (pH = 7.4): 3.4712906
• Log P: 3.982856
• 摩尔折射率: 109.0961 cm^3
• 极化性: 40.53812 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.91
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6