1-(2-propyl-1,3-thiazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 697618
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H27N5OS/c1-2-6-17-20-15(13-26-17)19(25)23-11-8-14(9-12-23)18-22-21-16-7-4-3-5-10-24(16)18/h13-14H,2-12H2,1H3
• InChIKey: SLCLTBGSAYPCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-propyl-1,3-thiazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(2-propyl-1,3-thiazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3602717
• LogD (pH = 7.4): 2.3607705
• Log P: 2.360777
• 摩尔折射率: 104.2774 cm^3
• 极化性: 38.75902 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4