1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 376063
• 分子式: C31H28N6O2
• 平均质量: 516.59302
• 单一同位素质量: 516.22737417
• SMILES: n1(c(c(C(=O)Nc2cc(CN3CCCC3)ccc2)cn1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)Nc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C31H28N6O2/c38-30(34-24-9-5-7-21(17-24)20-36-14-3-4-15-36)26-19-33-37(29(26)27-11-6-16-39-27)31-32-18-23-13-12-22-8-1-2-10-25(22)28(23)35-31/h1-2,5-11,16-19H,3-4,12-15,20H2,(H,34,38)
• InChIKey: CGKXKQLQLBKGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[3-(1-pyrrolidinylmethyl)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.85326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3484132
• LogD (pH = 7.4): 3.9986622
• Log P: 5.4770846
• 摩尔折射率: 153.0962 cm^3
• 极化性: 59.18126 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.52
• LOG S: -7.13
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6