4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 695199
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC(=O)Nc2c(C1c1ccccc1)cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-3-13-27-15-19(17(2)25-27)14-26-16-22(28)24-21-12-8-7-11-20(21)23(26)18-9-5-4-6-10-18/h3-12,15,23H,1,13-14,16H2,2H3,(H,24,28)
• InChIKey: IXDVMJLUYLVLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 13.006118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.05885
• LogD (pH = 7.4): 3.6371481
• Log P: 3.6528754
• 摩尔折射率: 124.4576 cm^3
• 极化性: 42.73587 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5