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

• ChemBase编号: 388895
• 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)NCC1CCN(CC1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCC(CC1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H30N6O/c1-31-12-10-17(11-13-31)14-27-25(33)22-16-29-32(24(22)19-7-8-19)26-28-15-20-9-6-18-4-2-3-5-21(18)23(20)30-26/h2-5,15-17,19H,6-14H2,1H3,(H,27,33)
• InChIKey: BAIHFLLTAXIERP-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-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methyl-4-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.488068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3425841
• LogD (pH = 7.4): 1.8806089
• Log P: 3.5955865
• 摩尔折射率: 130.6617 cm^3
• 极化性: 49.951202 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.15
• 极化表面积: 75.94 Å^2