ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 634567
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C)CC1CC1
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-20(26)21(13-15-5-6-15)8-10-24(11-9-21)19(25)17-12-16(22-23-17)18-7-4-14(2)28-18/h4,7,12,15H,3,5-6,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: AFCUKUFZDPNLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.965254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7956157
• LogD (pH = 7.4): 3.7843945
• Log P: 3.7957654
• 摩尔折射率: 109.5541 cm^3
• 极化性: 42.76961 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 3.89
• LOG S: -6.61
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5