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

• ChemBase编号: 660875
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1n2c(cc1CN(Cc1c(ccc(c1)Cl)OCC)C)CNCCC2
• Canonical SMILES: CCOc1ccc(cc1CN(Cc1nn2c(c1)CNCCC2)C)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-3-24-18-6-5-15(19)9-14(18)12-22(2)13-16-10-17-11-20-7-4-8-23(17)21-16/h5-6,9-10,20H,3-4,7-8,11-13H2,1-2H3
• InChIKey: PSZXNRMMUQEVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-ethoxyphenyl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [(5-chloro-2-ethoxyphenyl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: (5-chloro-2-ethoxybenzyl)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): -1.2158065
• LogD (pH = 7.4): 1.0424589
• Log P: 2.3184137
• 摩尔折射率: 109.633 cm^3
• 极化性: 38.070873 Å^3
• 极化表面积: 42.32 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: 2.46
• LOG S: -2.84
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6