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

• ChemBase编号: 398518
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CN(Cc1c(nn(c1)CC=C)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C19H26N6O/c1-3-7-24-12-15(14(2)21-24)11-23-8-4-9-25-17(13-23)10-18(22-25)19(26)20-16-5-6-16/h3,10,12,16H,1,4-9,11,13H2,2H3,(H,20,26)
• InChIKey: JPOKNCKDQVMCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1699915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018315589
• LogD (pH = 7.4): 1.0359086
• Log P: 1.091623
• 摩尔折射率: 124.3625 cm^3
• 极化性: 38.146366 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.47
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6