3-(1,3-benzothiazol-2-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 339260
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(NCC1(CC1)Cn1nc(cc1C)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-14-11-15(2)24(23-14)13-20(9-10-20)12-21-18(25)7-8-19-22-16-5-3-4-6-17(16)26-19/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: IGLBDRVOQXWPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.472756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6034272
• LogD (pH = 7.4): 2.6065147
• Log P: 2.606554
• 摩尔折射率: 113.7377 cm^3
• 极化性: 40.75881 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7