N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 418225
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(nc(C(=O)NC(Cn2nccc2)c2ccccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C24H28N6O/c31-23(26-21(17-30-16-8-13-25-30)18-9-2-1-3-10-18)22-19-11-4-5-12-20(19)27-24(28-22)29-14-6-7-15-29/h1-3,8-10,13,16,21H,4-7,11-12,14-15,17H2,(H,26,31)
• InChIKey: OKZSCTGDZGZKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.487782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0422354
• LogD (pH = 7.4): 4.042517
• Log P: 4.042521
• 摩尔折射率: 132.5746 cm^3
• 极化性: 45.315544 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 4.8
• LOG S: -6.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6