N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 702629
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H25N5O/c1-3-6-13-11-16(23-22-13)18(24)19-10-9-17-20-12(2)14-7-4-5-8-15(14)21-17/h11H,3-10H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: MPRXUMBAYIRDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.395238
• LogD (pH = 7.4): 2.3940382
• Log P: 2.395728
• 摩尔折射率: 94.5543 cm^3
• 极化性: 35.16217 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6