dimethyl[(5-{[3-(pyridin-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 494625
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cccc(c1)c1ccccn1)C
• InChI: InChI=1S/C22H27N5/c1-25(2)16-20-14-21-17-26(11-6-12-27(21)24-20)15-18-7-5-8-19(13-18)22-9-3-4-10-23-22/h3-5,7-10,13-14H,6,11-12,15-17H2,1-2H3
• InChIKey: WRGZWVLUJVCQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[3-(pyridin-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[3-(pyridin-2-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[3-(2-pyridinyl)benzyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9039324
• LogD (pH = 7.4): 2.1885357
• Log P: 2.7136836
• 摩尔折射率: 121.5184 cm^3
• 极化性: 43.827095 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.29
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5