1-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 685291
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)CCC=C(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)8-6-9-17(3)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(4)5/h8,12,17H,6-7,9-11,13-15H2,1-5H3,(H,21,26)
• InChIKey: ZDHGQRCDAUNDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(2,6-dimethylhept-5-en-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.066835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50452435
• LogD (pH = 7.4): 1.2682313
• Log P: 2.1948495
• 摩尔折射率: 119.6899 cm^3
• 极化性: 41.256615 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7