N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}isoquinoline-3-carboxamide

• ChemBase编号: 708645
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1ncc2c(c1)cccc2
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H19N5O/c24-18(15-10-13-6-3-4-7-14(13)11-19-15)20-12-17-22-21-16-8-2-1-5-9-23(16)17/h3-4,6-7,10-11H,1-2,5,8-9,12H2,(H,20,24)
• InChIKey: YOHDESDLQJTEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}isoquinoline-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}isoquinoline-3-carboxamide
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.386411
• LogD (pH = 7.4): 1.3868107
• Log P: 1.3868158
• 摩尔折射率: 92.4997 cm^3
• 极化性: 35.463497 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3