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

• ChemBase编号: 691652
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(c(cn1)C(=O)NCC)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C22H23N5O2/c1-3-23-21(28)18-12-25-27(20(18)14-5-6-14)22-24-11-15-7-4-13-8-9-16(29-2)10-17(13)19(15)26-22/h8-12,14H,3-7H2,1-2H3,(H,23,28)
• InChIKey: QWKUEFLAYKZEOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.495684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3073094
• LogD (pH = 7.4): 3.3073158
• Log P: 3.3073163
• 摩尔折射率: 111.6044 cm^3
• 极化性: 42.455807 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.98
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3