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

• ChemBase编号: 853918
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2n[nH]c3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C19H21N5O/c1-12-13-6-2-4-8-15(13)22-17(21-12)10-11-20-19(25)18-14-7-3-5-9-16(14)23-24-18/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,20,25)(H,23,24)
• InChIKey: NUGUBZLLJMXYJC-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-indazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-indazole-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7321525
• LogD (pH = 7.4): 2.7263484
• Log P: 2.7325742
• 摩尔折射率: 96.8131 cm^3
• 极化性: 37.216763 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: 2.45
• LOG S: -3.74
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4