N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 661417
• 分子式: C24H25ClN6O2
• 平均质量: 464.9473
• 单一同位素质量: 464.17275175
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1cc(Cl)ccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)/C=C/c1cccc(c1)Cl)CCc1cccnc1
• InChI: InChI=1S/C24H25ClN6O2/c25-20-5-1-3-18(15-20)7-9-24(33)30-12-10-21-28-29-22(31(21)14-13-30)17-27-23(32)8-6-19-4-2-11-26-16-19/h1-5,7,9,11,15-16H,6,8,10,12-14,17H2,(H,27,32)/b9-7+
• InChIKey: RUCWEGUHHFGWAB-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-({7-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.119483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3754715
• LogD (pH = 7.4): 1.4661161
• Log P: 1.4674398
• 摩尔折射率: 128.6282 cm^3
• 极化性: 48.210575 Å^3
• 极化表面积: 93.01 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: 0.51
• LOG S: -6.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7