4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine

• ChemBase编号: 537975
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C19H26N6/c1-14(2)17-10-19(25-18(22-17)4-7-20-25)23-8-5-16(6-9-23)13-24-12-15(3)11-21-24/h4,7,10-12,14,16H,5-6,8-9,13H2,1-3H3
• InChIKey: HXRMGRZWCIDATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 5-isopropyl-7-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}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): 3.4367955
• LogD (pH = 7.4): 3.4369624
• Log P: 3.4369645
• 摩尔折射率: 121.532 cm^3
• 极化性: 37.37298 Å^3
• 极化表面积: 51.25 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4