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

• ChemBase编号: 508925
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n2c(cc1CN(CCOc1ccc(cc1)C(C)C)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-16(2)17-5-7-20(8-6-17)25-12-11-23(3)15-18-13-19-14-21-9-4-10-24(19)22-18/h5-8,13,16,21H,4,9-12,14-15H2,1-3H3
• InChIKey: PZDRQKCUTODZLF-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7004567
• LogD (pH = 7.4): 1.2802879
• Log P: 2.6798182
• 摩尔折射率: 113.7468 cm^3
• 极化性: 39.834747 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.07
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7