N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 396994
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-16-19-8-2-3-9-20(19)26-21(25-16)10-12-23-22(28)18-7-4-6-17(14-18)15-27-13-5-11-24-27/h4-7,11,13-14H,2-3,8-10,12,15H2,1H3,(H,23,28)
• InChIKey: OPVCYDPELMWJRU-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.919971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.011126
• LogD (pH = 7.4): 3.0115855
• Log P: 3.0115914
• 摩尔折射率: 120.686 cm^3
• 极化性: 41.05265 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: 2.46
• LOG S: -4.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6