1-(4-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclobutane-1-carboxamide

• ChemBase编号: 753772
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23ClN4O/c20-15-5-3-14(4-6-15)19(7-1-8-19)18(25)22-12-16-11-17-13-21-9-2-10-24(17)23-16/h3-6,11,21H,1-2,7-10,12-13H2,(H,22,25)
• InChIKey: RLASDGVGHRBQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.175003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5733623
• LogD (pH = 7.4): 1.0551316
• Log P: 2.3122053
• 摩尔折射率: 109.7793 cm^3
• 极化性: 38.20108 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4