N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 363799
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H25N5O2/c25-19(18-22-21-17-9-2-1-5-11-24(17)18)23(14-16-8-6-12-26-16)13-15-7-3-4-10-20-15/h3-4,7,10,16H,1-2,5-6,8-9,11-14H2
• InChIKey: NTZOJTRFGLIDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0218648
• LogD (pH = 7.4): 1.0393759
• Log P: 1.0396042
• 摩尔折射率: 99.2009 cm^3
• 极化性: 37.16253 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.39
• LOG S: -0.83
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5