N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 553334
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C17H29N5O/c1-13(2)11-21-9-7-14(12-21)10-18-17(23)16-20-19-15-6-4-3-5-8-22(15)16/h13-14H,3-12H2,1-2H3,(H,18,23)
• InChIKey: IVNBONURDCWJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.307095
• LogD (pH = 7.4): -1.2837849
• Log P: 1.1377646
• 摩尔折射率: 93.4295 cm^3
• 极化性: 34.80882 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5