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

• ChemBase编号: 660204
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25FN4O2/c21-16-4-2-15(3-5-16)20(6-10-27-11-7-20)19(26)23-13-17-12-18-14-22-8-1-9-25(18)24-17/h2-5,12,22H,1,6-11,13-14H2,(H,23,26)
• InChIKey: ZBARTRNFHYBVFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8380642
• LogD (pH = 7.4): -0.20957029
• Log P: 1.0475036
• 摩尔折射率: 111.9414 cm^3
• 极化性: 38.55167 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.45
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4