N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 422007
• 分子式: C29H34N6O
• 平均质量: 482.61986
• 单一同位素质量: 482.27940974
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N6O/c36-28(30-16-21-7-5-15-34-14-4-3-9-25(21)34)24-18-32-35(27(24)20-11-12-20)29-31-17-22-13-10-19-6-1-2-8-23(19)26(22)33-29/h1-2,6,8,17-18,20-21,25H,3-5,7,9-16H2,(H,30,36)/t21-,25+/m0/s1
• InChIKey: FCTIDTYPKURSCO-SQJMNOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1946719
• LogD (pH = 7.4): 2.5661483
• Log P: 4.5472765
• 摩尔折射率: 142.3751 cm^3
• 极化性: 54.750034 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: 3.62
• LOG S: -6.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5