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

• ChemBase编号: 857717
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1n2c(cc1CN(Cc1nc3c(s1)cccc3)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-21(12-17-19-15-5-2-3-6-16(15)23-17)11-13-9-14-10-18-7-4-8-22(14)20-13/h2-3,5-6,9,18H,4,7-8,10-12H2,1H3
• InChIKey: XCEMJXNGVWDTIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5971569
• LogD (pH = 7.4): 0.4617365
• Log P: 1.7286248
• 摩尔折射率: 104.0141 cm^3
• 极化性: 37.161476 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 1.96
• LOG S: -2.25
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4