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

• ChemBase编号: 500636
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4S/c1-23(2)14-18-13-19-15-24(11-6-12-25(19)22-18)16-20-9-10-21(26-20)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-16H2,1-2H3
• InChIKey: PXZXHWDXLIFINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[(5-phenyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26678666
• LogD (pH = 7.4): 2.7045429
• Log P: 3.4550931
• 摩尔折射率: 120.7213 cm^3
• 极化性: 43.347225 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5