N,N-dimethyl-4-[(1E)-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]prop-1-en-1-yl]aniline

• ChemBase编号: 710211
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5/c1-28(2)23-13-10-22(11-14-23)9-6-17-29-18-16-25-27-26-24(30(25)20-19-29)15-12-21-7-4-3-5-8-21/h3-11,13-14H,12,15-20H2,1-2H3/b9-6+
• InChIKey: ANPFMFOWQIPSPK-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1E)-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]prop-1-en-1-yl]aniline
• IUPAC传统名: N,N-dimethyl-4-[(1E)-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]prop-1-en-1-yl]aniline
• 别名: N,N-dimethyl-4-{(1E)-3-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1-propen-1-yl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.840771
• LogD (pH = 7.4): 3.587326
• Log P: 4.042457
• 摩尔折射率: 127.8492 cm^3
• 极化性: 47.197655 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.59
• LOG S: -5.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6