N-(1-{7-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 445176
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccccc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccccc1)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(2)15-19(24-23(29)20-9-6-14-30-20)22-26-25-21-10-11-27(12-13-28(21)22)16-18-7-4-3-5-8-18/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: ZPINOFVFIKJHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{7-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• 别名: N-[1-(7-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-furamide

理论计算性质

JChem

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15852273
• LogD (pH = 7.4): 1.9279534
• Log P: 2.6776013
• 摩尔折射率: 117.8115 cm^3
• 极化性: 44.208572 Å^3

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.31