5-cyclopropyl-N,N-diethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 747845
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)CC
• InChI: InChI=1S/C24H27N5O2/c1-4-28(5-2)23(30)20-14-26-29(22(20)16-7-8-16)24-25-13-17-9-6-15-10-11-18(31-3)12-19(15)21(17)27-24/h10-14,16H,4-9H2,1-3H3
• InChIKey: QKAYRCPAPUVCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,N-diethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N,N-diethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N,N-diethyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8877935
• LogD (pH = 7.4): 3.8878002
• Log P: 3.8878002
• 摩尔折射率: 121.2497 cm^3
• 极化性: 46.13932 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.54
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3