1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 575385
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H30N6O/c1-31-12-4-5-17(16-31)13-27-25(33)22-15-29-32(24(22)19-9-10-19)26-28-14-20-11-8-18-6-2-3-7-21(18)23(20)30-26/h2-3,6-7,14-15,17,19H,4-5,8-13,16H2,1H3,(H,27,33)
• InChIKey: XIMLACXLPXBAJI-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-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5116719
• LogD (pH = 7.4): 2.1640592
• Log P: 3.6371431
• 摩尔折射率: 130.5629 cm^3
• 极化性: 49.951202 Å^3
• 极化表面积: 75.94 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: 2.89
• LOG S: -6.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5