N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 771334
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1nc2c(s1)cccc2)C)CC(C)C
• InChI: InChI=1S/C19H24N4OS/c1-5-23-16(11-14(21-23)10-13(2)3)19(24)22(4)12-18-20-15-8-6-7-9-17(15)25-18/h6-9,11,13H,5,10,12H2,1-4H3
• InChIKey: BWZNZSMMZAZKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4771373
• LogD (pH = 7.4): 3.4772651
• Log P: 3.4772668
• 摩尔折射率: 111.8376 cm^3
• 极化性: 39.434082 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6