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

• ChemBase编号: 498832
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC1CC1
• InChI: InChI=1S/C24H27N5O/c1-3-12-28(15-17-8-9-17)23(30)21-14-26-29(16(21)2)24-25-13-19-11-10-18-6-4-5-7-20(18)22(19)27-24/h4-7,13-14,17H,3,8-12,15H2,1-2H3
• InChIKey: OGTZPFMGHFTDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(cyclopropylmethyl)-5-methyl-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(cyclopropylmethyl)-5-methyl-N-propylpyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5679846
• LogD (pH = 7.4): 4.5679936
• Log P: 4.567994
• 摩尔折射率: 119.3105 cm^3
• 极化性: 45.472057 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4