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

• ChemBase编号: 862315
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1([nH]c(nn1)C)NC(=O)c1sc(cc1)C1N(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCCn1cccn1)Nc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7OS/c1-13-20-18(23-22-13)21-17(26)16-7-6-15(27-16)14-5-2-9-24(14)10-4-12-25-11-3-8-19-25/h3,6-8,11,14H,2,4-5,9-10,12H2,1H3,(H2,20,21,22,23,26)
• InChIKey: HFLACYKLOVKHRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3030998
• LogD (pH = 7.4): 0.44466177
• Log P: 1.155295
• 摩尔折射率: 118.9622 cm^3
• 极化性: 39.369316 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.085417

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.58
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7