2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 709601
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H21N5OS/c25-19(15-13-26-18(21-15)11-14-7-3-1-4-8-14)20-12-17-23-22-16-9-5-2-6-10-24(16)17/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,20,25)
• InChIKey: GXJOBXRIJXDGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.402037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2308247
• LogD (pH = 7.4): 2.231204
• Log P: 2.2312088
• 摩尔折射率: 102.5774 cm^3
• 极化性: 38.017178 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5