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

• ChemBase编号: 493784
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-9-24-10-6-11-25-18(15-24)12-17(23-25)14-22-21(26)20-13-19(20)16-7-4-3-5-8-16/h3-5,7-8,12,19-20H,2,6,9-11,13-15H2,1H3,(H,22,26)/t19-,20+/m0/s1
• InChIKey: AIGBOEGVMRNEJX-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6751404
• LogD (pH = 7.4): 1.0624257
• Log P: 2.2569752
• 摩尔折射率: 114.9884 cm^3
• 极化性: 40.021862 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: 1.59
• LOG S: -3.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6