1-cyclopentyl-4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 387967
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C29H34N6O2/c1-37-23-11-10-19-6-9-21-17-30-29(32-26(21)24(19)16-23)35-27(20-7-8-20)25(18-31-35)28(36)34-14-12-33(13-15-34)22-4-2-3-5-22/h10-11,16-18,20,22H,2-9,12-15H2,1H3
• InChIKey: QBTGKMZUKJLTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclopentyl-4-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-9-methoxy-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1888092
• LogD (pH = 7.4): 3.8958712
• Log P: 4.3760056
• 摩尔折射率: 144.2158 cm^3
• 极化性: 55.41804 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.64
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4