{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 700148
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(C2)Cc1occc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)Cc1ccco1)Cc1ccno1
• InChI: InChI=1S/C18H23N5O2/c1-21(13-18-5-6-19-25-18)11-15-10-16-12-22(7-3-8-23(16)20-15)14-17-4-2-9-24-17/h2,4-6,9-10H,3,7-8,11-14H2,1H3
• InChIKey: IKVYCVBKHNRSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[5-(2-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0290246
• LogD (pH = 7.4): 0.76832944
• Log P: 0.96754664
• 摩尔折射率: 107.2341 cm^3
• 极化性: 36.14919 Å^3
• 极化表面积: 63.47 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: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -0.84
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 6