1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 660435
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C18H25N7S/c1-12-15-17(23(2)22-12)19-18(26-15)24-10-7-13(8-11-24)16-21-20-14-6-4-3-5-9-25(14)16/h13H,3-11H2,1-2H3
• InChIKey: NXRKWIVVDHUWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2506301
• LogD (pH = 7.4): 2.2527084
• Log P: 2.2527351
• 摩尔折射率: 115.5702 cm^3
• 极化性: 38.701485 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2