N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 714731
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc3n(c2C)ncc3)CC1
• InChI: InChI=1S/C18H22N6O/c1-12-8-13(2)23(22-12)11-18(5-6-18)10-20-17(25)15-9-19-16-4-7-21-24(16)14(15)3/h4,7-9H,5-6,10-11H2,1-3H3,(H,20,25)
• InChIKey: YWPNOBTUUDPWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.707653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0522101
• LogD (pH = 7.4): 1.0552329
• Log P: 1.0552717
• 摩尔折射率: 117.4545 cm^3
• 极化性: 35.41256 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.84
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5