N,N-dimethyl-5-{1-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 538587
• 分子式: C16H18N8O2S
• 平均质量: 386.43152
• 单一同位素质量: 386.12734286
• SMILES: c1(c(C(=O)N2C(c3sc(C(=O)N(C)C)cc3)CCC2)cn[nH]1)n1nnnc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cn[nH]c1n1cnnn1)C
• InChI: InChI=1S/C16H18N8O2S/c1-22(2)16(26)13-6-5-12(27-13)11-4-3-7-23(11)15(25)10-8-17-19-14(10)24-9-18-20-21-24/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,17,19)
• InChIKey: NAOOZJWGFFFYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.437167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.235417
• LogD (pH = 7.4): 0.23509865
• Log P: 0.23548846
• 摩尔折射率: 102.175 cm^3
• 极化性: 36.240303 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.2
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4