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

• ChemBase编号: 556970
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1scnc1C
• InChI: InChI=1S/C19H27N5OS/c1-14-16(26-13-20-14)6-7-18(25)23-11-8-15(9-12-23)19-22-21-17-5-3-2-4-10-24(17)19/h13,15H,2-12H2,1H3
• InChIKey: OCENSQIOQWUNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 1.3944646
• LogD (pH = 7.4): 1.3952904
• Log P: 1.395301
• 摩尔折射率: 104.1628 cm^3
• 极化性: 38.953125 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: 1.55
• LOG S: -3.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4