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

• ChemBase编号: 764032
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2n[nH]c3c2CCC3)nc2c1CCCC2
• InChI: InChI=1S/C18H23N5O/c1-11-12-5-2-3-7-14(12)21-16(20-11)9-10-19-18(24)17-13-6-4-8-15(13)22-23-17/h2-10H2,1H3,(H,19,24)(H,22,23)
• InChIKey: OHZMEAULKOBSIZ-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,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3160372
• LogD (pH = 7.4): 2.3163779
• Log P: 2.3163834
• 摩尔折射率: 93.3981 cm^3
• 极化性: 34.366848 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: 1.74
• LOG S: -3.06
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4