[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 378514
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n2c(cc1CN(CCc1nc3c([nH]1)ccc(c3)OC)C)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H26N6O/c1-24(13-14-10-15-12-20-7-3-8-25(15)23-14)9-6-19-21-17-5-4-16(26-2)11-18(17)22-19/h4-5,10-11,20H,3,6-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: QXFKFRPQEVJAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 2-(5-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.7648115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1243787
• LogD (pH = 7.4): -0.5674029
• Log P: 0.9539985
• 摩尔折射率: 113.0165 cm^3
• 极化性: 40.45911 Å^3
• 极化表面积: 71.0 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.1
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6