1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 541957
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCC1N(CCC1)C)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C27H28N6O2/c1-32-14-4-7-20(32)12-13-28-26(34)22-17-30-33(25(22)23-9-5-15-35-23)27-29-16-19-11-10-18-6-2-3-8-21(18)24(19)31-27/h2-3,5-6,8-9,15-17,20H,4,7,10-14H2,1H3,(H,28,34)
• InChIKey: AACDAXWLCMPJCY-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35350358
• LogD (pH = 7.4): 1.8211403
• Log P: 3.6564908
• 摩尔折射率: 135.5498 cm^3
• 极化性: 53.06744 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.16
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6