N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 336659
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C22H26ClN5O/c1-26(22(29)20-14-21-24-10-3-12-28(21)25-20)15-18-4-2-11-27(16-18)13-9-17-5-7-19(23)8-6-17/h3,5-8,10,12,14,18H,2,4,9,11,13,15-16H2,1H3
• InChIKey: DGBVGTAJULVXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylpyrazolo[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): 0.2787458
• LogD (pH = 7.4): 1.8690721
• Log P: 3.482958
• 摩尔折射率: 126.6161 cm^3
• 极化性: 43.982063 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: 2.95
• LOG S: -4.16
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6