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

• ChemBase编号: 362198
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)NCCc2nc3c(c(n2)C)CCCC3)c[nH]nc1
• Canonical SMILES: O=C(c1cn[nH]c1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H19N5O/c1-10-12-4-2-3-5-13(12)20-14(19-10)6-7-16-15(21)11-8-17-18-9-11/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18)
• InChIKey: RKJMXZHSFXAGGD-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]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2496717
• LogD (pH = 7.4): 1.2399113
• Log P: 1.2501636
• 摩尔折射率: 80.8574 cm^3
• 极化性: 29.729235 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4