1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 781154
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1cc2sc(nc2cc1)C)C1CCCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1C1(CC1)C(=O)N)C1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-11-21-14-7-6-13(10-15(14)26-11)24-18(19(8-9-19)17(20)25)22-16(23-24)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,20,25)
• InChIKey: WWLNJXHNZBIYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[5-cyclopentyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.553964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5943105
• LogD (pH = 7.4): 3.5981407
• Log P: 3.5981896
• 摩尔折射率: 100.2111 cm^3
• 极化性: 39.8121 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.63
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4