1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 321111
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)CCOC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C28H34N6O2/c1-36-15-14-33-12-10-19(11-13-33)16-29-27(35)24-18-31-34(26(24)21-7-8-21)28-30-17-22-9-6-20-4-2-3-5-23(20)25(22)32-28/h2-5,17-19,21H,6-16H2,1H3,(H,29,35)
• InChIKey: BQKXDHSBRIMQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37345976
• LogD (pH = 7.4): 1.9893997
• Log P: 3.548611
• 摩尔折射率: 141.7052 cm^3
• 极化性: 54.321568 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7