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

• ChemBase编号: 631558
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N4O2S/c1-26-13-15-6-7-16(25-15)19(24)22-11-8-14(9-12-22)18-21-20-17-5-3-2-4-10-23(17)18/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: GZJGJTOIFNUONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-(1-{5-[(methylthio)methyl]-2-furoyl}-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7428308
• LogD (pH = 7.4): 1.7433274
• Log P: 1.7433337
• 摩尔折射率: 105.6903 cm^3
• 极化性: 39.1307 Å^3
• 极化表面积: 64.16 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: 1.67
• LOG S: -3.36
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4