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

• ChemBase编号: 729148
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC(c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-16(17-8-5-4-6-9-17)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(2)3/h4-6,8-9,12,16H,7,10-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: UVUJILADOBNFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8705938
• LogD (pH = 7.4): 0.9001921
• Log P: 1.6689392
• 摩尔折射率: 115.9823 cm^3
• 极化性: 39.965073 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5