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

• ChemBase编号: 512159
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C19H19ClN4O/c1-12-10-21-18-16(20)17(22-24(18)11-12)19(25)23(2)15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3
• InChIKey: FRXVBBJNIXHSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.167547
• LogD (pH = 7.4): 4.167547
• Log P: 4.167547
• 摩尔折射率: 108.9138 cm^3
• 极化性: 36.928192 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2