3-methoxy-N-{1-[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase编号: 376876
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N5O2/c1-17(24-22(29)10-14-30-2)23-26-25-21-9-11-27(12-13-28(21)23)16-18-7-8-19-5-3-4-6-20(19)15-18/h3-8,15,17H,9-14,16H2,1-2H3,(H,24,29)
• InChIKey: YHHJHFUUHUNTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.079333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.844642
• LogD (pH = 7.4): 0.91147447
• Log P: 1.561438
• 摩尔折射率: 118.6795 cm^3
• 极化性: 46.153606 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: 1.06
• LOG S: -3.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6