N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide

• ChemBase编号: 735769
• 分子式: C24H32ClN5O3
• 平均质量: 473.99558
• 单一同位素质量: 473.21936759
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1c(Cl)cccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CCc1ccccc1Cl)NC(=O)C1COCC1)C
• InChI: InChI=1S/C24H32ClN5O3/c1-16(2)22(26-24(32)18-10-14-33-15-18)23-28-27-20-9-11-29(12-13-30(20)23)21(31)8-7-17-5-3-4-6-19(17)25/h3-6,16,18,22H,7-15H2,1-2H3,(H,26,32)
• InChIKey: ZNPZYQSGJMGJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• 别名: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.7381935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9142329
• LogD (pH = 7.4): 1.9142818
• Log P: 1.9142842
• 摩尔折射率: 127.8541 cm^3
• 极化性: 48.883373 Å^3
• 极化表面积: 89.35 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: 0.63
• LOG S: -4.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6