3-(4-methyl-1,3-thiazol-5-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}propanamide

• ChemBase编号: 434662
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(NCc1nnc2n1CCCCC2)CCc1scnc1C
• InChI: InChI=1S/C15H21N5OS/c1-11-12(22-10-17-11)6-7-15(21)16-9-14-19-18-13-5-3-2-4-8-20(13)14/h10H,2-9H2,1H3,(H,16,21)
• InChIKey: MRKQDPYCWLDPKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5757813
• LogD (pH = 7.4): 0.57648784
• Log P: 0.57649755
• 摩尔折射率: 86.9688 cm^3
• 极化性: 32.33694 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: 0.32
• LOG S: -3.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5