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

• ChemBase编号: 337227
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n2c(cc1CN(Cc1n(ccn1)Cc1ccccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1nccn1Cc1ccccc1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N6/c1-24(15-18-12-19-13-21-8-5-10-26(19)23-18)16-20-22-9-11-25(20)14-17-6-3-2-4-7-17/h2-4,6-7,9,11-12,21H,5,8,10,13-16H2,1H3
• InChIKey: KKDNXNBEJANCRR-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.036553
• LogD (pH = 7.4): 0.14305836
• Log P: 1.4180781
• 摩尔折射率: 115.4075 cm^3
• 极化性: 40.034443 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.81
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6