N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 456840
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H29N5O/c1-18-7-3-4-9-20(18)10-14-27-12-5-8-19(17-27)16-26(2)23(29)21-15-22-24-11-6-13-28(22)25-21/h3-4,6-7,9,11,13,15,19H,5,8,10,12,14,16-17H2,1-2H3
• InChIKey: LXKQJJIFYAUYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.078980185
• LogD (pH = 7.4): 1.5291382
• Log P: 3.3923347
• 摩尔折射率: 126.8525 cm^3
• 极化性: 43.88315 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6