N-(1H-imidazol-2-ylmethyl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 783144
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: s1c(ccc1C(=O)NCc1ncc[nH]1)C1N(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCCn1cccn1)NCc1[nH]ccn1
• InChI: InChI=1S/C19H24N6OS/c26-19(22-14-18-20-8-9-21-18)17-6-5-16(27-17)15-4-1-10-24(15)11-3-13-25-12-2-7-23-25/h2,5-9,12,15H,1,3-4,10-11,13-14H2,(H,20,21)(H,22,26)
• InChIKey: BQMMBMHZOOYTPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.589435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0674047
• LogD (pH = 7.4): 0.28523028
• Log P: 1.4685545
• 摩尔折射率: 117.2132 cm^3
• 极化性: 40.111187 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8