methyl 6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 636158
• 分子式: C20H26N4O5S2
• 平均质量: 466.57424
• 单一同位素质量: 466.13446195
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H26N4O5S2/c1-13-11-15(22(2)21-13)18(25)23-10-7-14-16(12-23)30-20(17(14)19(26)29-3)31(27,28)24-8-5-4-6-9-24/h11H,4-10,12H2,1-3H3
• InChIKey: UEKVTSBIIPCJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,5-dimethylpyrazole-3-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5008153
• LogD (pH = 7.4): 1.500933
• Log P: 1.5009346
• 摩尔折射率: 128.3928 cm^3
• 极化性: 44.93758 Å^3
• 极化表面积: 101.81 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: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.13
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3