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

• ChemBase编号: 780486
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2sc(cc2)C(=O)C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)15-6-7-16(26-15)19(25)22-11-8-14(9-12-22)18-21-20-17-5-3-2-4-10-23(17)18/h6-7,14H,2-5,8-12H2,1H3
• InChIKey: AQSVCAOXQFRNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-(5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6504298
• LogD (pH = 7.4): 1.6509265
• Log P: 1.6509329
• 摩尔折射率: 102.8492 cm^3
• 极化性: 37.961823 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 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: 68.09 Å^2
• 可自由旋转的化学键: 3