N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 385075
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCC1OCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C21H27N5O3S/c1-25-18(23-24-21(25)30-14-17-4-3-13-29-17)10-11-22-20(28)15-6-8-16(9-7-15)26-12-2-5-19(26)27/h6-9,17H,2-5,10-14H2,1H3,(H,22,28)
• InChIKey: SPVVTPSVSOYFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.858057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0270631
• LogD (pH = 7.4): 1.0271183
• Log P: 1.027119
• 摩尔折射率: 118.3041 cm^3
• 极化性: 44.252438 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -6.0
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8