N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 431460
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O/c24-19(17-13-18-20-10-4-11-23(18)21-17)22(14-16-7-8-16)12-9-15-5-2-1-3-6-15/h4-5,10-11,13,16H,1-3,6-9,12,14H2
• InChIKey: ZBGZMUYIOKWMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1927109
• LogD (pH = 7.4): 3.1927114
• Log P: 3.1927114
• 摩尔折射率: 105.4884 cm^3
• 极化性: 35.62812 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.57
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6