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

• ChemBase编号: 399151
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(n2c(nn1)CCN(CC2)CCC)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C23H35N5O/c1-6-8-27-9-7-21-25-26-22(28(21)11-10-27)20(12-16(2)3)24-23(29)19-14-17(4)13-18(5)15-19/h13-16,20H,6-12H2,1-5H3,(H,24,29)
• InChIKey: VXTFXNAPGJULGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1727173
• LogD (pH = 7.4): 2.9468775
• Log P: 3.7990546
• 摩尔折射率: 120.163 cm^3
• 极化性: 44.95303 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4