N-({7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 643896
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H26N6O/c1-18(15-19-5-3-2-4-6-19)17-28-12-9-21-26-27-22(29(21)14-13-28)16-25-23(30)20-7-10-24-11-8-20/h2-8,10-11,15H,9,12-14,16-17H2,1H3,(H,25,30)/b18-15+
• InChIKey: NIPRDWRMTMQHBW-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.010132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8740662
• LogD (pH = 7.4): 0.865315
• Log P: 1.4300848
• 摩尔折射率: 119.6968 cm^3
• 极化性: 44.42879 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6