4-[3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 457626
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(nc(n1)CC1CC1)c1cc2c(OCCO2)cc1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1c1ccc2c(c1)OCCO2)CC1CC1
• InChI: InChI=1S/C18H19N5O2S/c1-19-18-20-13(10-26-18)17-21-16(8-11-2-3-11)22-23(17)12-4-5-14-15(9-12)25-7-6-24-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,19,20)
• InChIKey: QWRABHFYMCGSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[5-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-[3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.366148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4446614
• LogD (pH = 7.4): 3.4448042
• Log P: 3.444806
• 摩尔折射率: 110.755 cm^3
• 极化性: 38.435944 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5