3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 725708
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H21N5OS/c1-23-10-4-6-15(23)13-11-14(22-21-13)18(24)19-9-8-17-20-12-5-2-3-7-16(12)25-17/h4,6,10-11H,2-3,5,7-9H2,1H3,(H,19,24)(H,21,22)
• InChIKey: IBLQNISJEDUNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.679571
• LogD (pH = 7.4): 2.6759884
• Log P: 2.680439
• 摩尔折射率: 98.7391 cm^3
• 极化性: 37.915432 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5