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

• ChemBase编号: 549444
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)C(C)C
• InChI: InChI=1S/C25H29N5O3/c1-15(2)29(10-11-31)24(32)21-14-27-30(23(21)17-5-6-17)25-26-13-18-7-4-16-8-9-19(33-3)12-20(16)22(18)28-25/h8-9,12-15,17,31H,4-7,10-11H2,1-3H3
• InChIKey: ZDEPJRQNXLVPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2574584
• LogD (pH = 7.4): 3.2574651
• Log P: 3.2574654
• 摩尔折射率: 127.2122 cm^3
• 极化性: 48.60205 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.33
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5