N-[3-(1,3-benzothiazol-2-yl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505529
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N4OS/c1-12(2)14-11-15(22(3)21-14)18(23)19-10-6-9-17-20-13-7-4-5-8-16(13)24-17/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,23)
• InChIKey: ICKIXNJTEURHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,3-benzothiazol-2-yl)propyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2336726
• LogD (pH = 7.4): 3.2338529
• Log P: 3.233855
• 摩尔折射率: 107.0716 cm^3
• 极化性: 37.591778 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6