N-cyclopropyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 453993
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(c2sc(C(=O)NC3CC3)cc2)CCC1)C(=O)CCc1nccnc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)CCc1cnccn1
• InChI: InChI=1S/C19H22N4O2S/c24-18(8-5-14-12-20-9-10-21-14)23-11-1-2-15(23)16-6-7-17(26-16)19(25)22-13-3-4-13/h6-7,9-10,12-13,15H,1-5,8,11H2,(H,22,25)
• InChIKey: SETXQSASHSJTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-{1-[3-(2-pyrazinyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9097782
• LogD (pH = 7.4): 0.9097826
• Log P: 0.90978277
• 摩尔折射率: 98.5287 cm^3
• 极化性: 37.83774 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.47
• LOG S: -2.81
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6