3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 771008
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)N[C@@H]1c2c(CCC1)cccc2)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H17ClN4O/c1-11-9-20-17-15(19)16(22-23(17)10-11)18(24)21-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: DNPCJWFGFVJUDU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.299618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9438708
• LogD (pH = 7.4): 3.9438229
• Log P: 3.9438715
• 摩尔折射率: 104.0171 cm^3
• 极化性: 35.091393 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2