N-(1-{7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

• ChemBase编号: 388421
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1OC)cccc3)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1c(OC)ccc2c1cccc2)C(C)C
• InChI: InChI=1S/C25H33N5O2/c1-5-23(31)26-24(17(2)3)25-28-27-22-12-13-29(14-15-30(22)25)16-20-19-9-7-6-8-18(19)10-11-21(20)32-4/h6-11,17,24H,5,12-16H2,1-4H3,(H,26,31)
• InChIKey: FDEAUEXRIUECSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• IUPAC传统名: N-(1-{7-[(2-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• 别名: N-(1-{7-[(2-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.900769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21281944
• LogD (pH = 7.4): 1.9847641
• Log P: 2.9289067
• 摩尔折射率: 127.6124 cm^3
• 极化性: 49.825 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4