2-methyl-3-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cycloprop-2-ene-1-carboxamide

• ChemBase编号: 480852
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=C(C1C(=O)NCc1nn2c(c1)CN(CCC2)CCC)C)c1ccccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1C(=C1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-10-25-11-7-12-26-19(15-25)13-18(24-26)14-23-22(27)21-16(2)20(21)17-8-5-4-6-9-17/h4-6,8-9,13,21H,3,7,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: GOBBCXHQWTXOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cycloprop-2-ene-1-carboxamide
• IUPAC传统名: 2-methyl-3-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cycloprop-2-ene-1-carboxamide
• 别名: 2-methyl-3-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cycloprop-2-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6986251
• LogD (pH = 7.4): 1.0389409
• Log P: 2.2334902
• 摩尔折射率: 120.1204 cm^3
• 极化性: 41.69946 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6