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

• ChemBase编号: 710718
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H27N5O/c1-4-7-14-12-17(24(3)23-14)19(25)20-11-10-18-21-13(2)15-8-5-6-9-16(15)22-18/h12H,4-11H2,1-3H3,(H,20,25)
• InChIKey: VZZUHGQDRRTFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-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: 14.438709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4308805
• LogD (pH = 7.4): 2.4313095
• Log P: 2.431315
• 摩尔折射率: 109.7703 cm^3
• 极化性: 36.920925 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6