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

• ChemBase编号: 318167
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)CCC(C)C)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CCC(C)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C21H33N5O2/c1-15(2)7-9-25-10-8-19-23-24-20(26(19)12-11-25)17(14-16(3)4)22-21(27)18-6-5-13-28-18/h5-6,13,15-17H,7-12,14H2,1-4H3,(H,22,27)
• InChIKey: CTWCSEOUSGJPGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36432847
• LogD (pH = 7.4): 1.3743377
• Log P: 2.5640464
• 摩尔折射率: 111.6211 cm^3
• 极化性: 41.99032 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.1
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6