N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 439324
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1ccccc1)/C)CCC2)C(=O)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O/c1-16(12-17-6-3-2-4-7-17)14-24-10-5-11-25-19(15-24)13-20(23-25)21(26)22-18-8-9-18/h2-4,6-7,12-13,18H,5,8-11,14-15H2,1H3,(H,22,26)/b16-12+
• InChIKey: BCUOWIUMQPUWDJ-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9918934
• LogD (pH = 7.4): 2.4573464
• Log P: 2.65442
• 摩尔折射率: 116.3055 cm^3
• 极化性: 39.650356 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: 2.48
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5