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

• ChemBase编号: 546449
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2n(cc(c2)C(=O)C)C)CC1
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H29N5O/c1-15(26)17-12-18(23(2)13-17)14-24-10-7-16(8-11-24)20-22-21-19-6-4-3-5-9-25(19)20/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: AOGXHCKUWSIYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33842376
• LogD (pH = 7.4): 1.213395
• Log P: 1.4725777
• 摩尔折射率: 105.3791 cm^3
• 极化性: 39.152 Å^3
• 极化表面积: 55.95 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: 1.11
• LOG S: -1.73
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4