1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 697640
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-20(15-23-21-8-9-24-27(16)21)22(28)26-12-10-25(11-13-26)19-7-6-17-4-2-3-5-18(17)14-19/h2-5,8-9,15,19H,6-7,10-14H2,1H3
• InChIKey: JLIVJGRJWZDGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 7-methyl-6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5493809
• LogD (pH = 7.4): 2.192643
• Log P: 2.5550046
• 摩尔折射率: 120.7936 cm^3
• 极化性: 41.226288 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.78
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2