N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 316741
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(17-7-6-13-4-1-2-5-16(13)24-17)20-11-14-10-15-12-19-8-3-9-22(15)21-14/h1-2,4-5,10,17,19H,3,6-9,11-12H2,(H,20,23)
• InChIKey: NFMWBTAUOJOJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8782718
• LogD (pH = 7.4): -0.24977772
• Log P: 1.0072945
• 摩尔折射率: 101.9963 cm^3
• 极化性: 35.17292 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.15
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3