N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 725311
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: s1c(C2N(Cc3[nH]nc(c3)C)CCC2)ccc1C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC1c1ccc(s1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C19H24N6OS/c1-13-9-15(24-23-13)11-25-8-2-3-16(25)17-4-5-18(27-17)19(26)21-7-6-14-10-20-12-22-14/h4-5,9-10,12,16H,2-3,6-8,11H2,1H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: QBCLUTQZWNMNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.032487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.79422736
• LogD (pH = 7.4): 1.3068458
• Log P: 1.5043604
• 摩尔折射率: 106.9746 cm^3
• 极化性: 40.109047 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7