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

• ChemBase编号: 545549
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H27N5O2/c25-19(15-6-4-9-23(13-15)14-16-7-5-11-26-16)20-12-18-22-21-17-8-2-1-3-10-24(17)18/h5,7,11,15H,1-4,6,8-10,12-14H2,(H,20,25)
• InChIKey: GTPULWYHMOYLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.122525
• LogD (pH = 7.4): -0.38258344
• Log P: 0.8022398
• 摩尔折射率: 100.4837 cm^3
• 极化性: 37.797874 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5