N-({7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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: 428352
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1occc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C22H26N6O2/c29-22(8-7-18-4-1-10-23-16-18)24-17-21-26-25-20-9-12-27(13-14-28(20)21)11-2-5-19-6-3-15-30-19/h1-6,10,15-16H,7-9,11-14,17H2,(H,24,29)/b5-2+
• InChIKey: DTOCIOORDZDOHV-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-(furan-2-yl)prop-2-en-1-yl]-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-(2-furyl)-2-propen-1-yl]-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: 13.209962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8995946
• LogD (pH = 7.4): 0.5335501
• Log P: 0.6717042
• 摩尔折射率: 116.4581 cm^3
• 极化性: 43.362118 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.58
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8