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

• ChemBase编号: 554971
• 分子式: C17H21FN6
• 平均质量: 328.3872432
• 单一同位素质量: 328.18117292
• SMILES: n1n2c(cc1CN(Cc1nc3c([nH]1)cc(cc3)F)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H21FN6/c1-23(10-13-8-14-9-19-5-2-6-24(14)22-13)11-17-20-15-4-3-12(18)7-16(15)21-17/h3-4,7-8,19H,2,5-6,9-11H2,1H3,(H,20,21)
• InChIKey: NAFXTHWEJVPWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.081812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2492638
• LogD (pH = 7.4): -0.24779092
• Log P: 1.017359
• 摩尔折射率: 102.0703 cm^3
• 极化性: 35.821293 Å^3
• 极化表面积: 61.77 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: 1.2
• LOG S: -1.61
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4