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

• ChemBase编号: 327740
• 分子式: C30H32N6O2
• 平均质量: 508.61408
• 单一同位素质量: 508.25867429
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H32N6O2/c37-29(31-17-21-8-5-15-35-14-4-3-10-25(21)35)24-19-33-36(28(24)26-11-6-16-38-26)30-32-18-22-13-12-20-7-1-2-9-23(20)27(22)34-30/h1-2,6-7,9,11,16,18-19,21,25H,3-5,8,10,12-15,17H2,(H,31,37)/t21-,25+/m0/s1
• InChIKey: RGXXGUJKUZPABS-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-(furan-2-yl)-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-(furan-2-yl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.208749
• LogD (pH = 7.4): 2.6022983
• Log P: 4.551419
• 摩尔折射率: 147.4366 cm^3
• 极化性: 57.866856 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.72
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5