3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 366424
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12n(nc(c1Cl)C(=O)NCC1Cc3c(OC1)cccc3)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17ClN4O2/c1-11-7-20-17-15(19)16(22-23(17)9-11)18(24)21-8-12-6-13-4-2-3-5-14(13)25-10-12/h2-5,7,9,12H,6,8,10H2,1H3,(H,21,24)
• InChIKey: QCNKBRNIGUKWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.188018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0190642
• LogD (pH = 7.4): 3.0190024
• Log P: 3.0190651
• 摩尔折射率: 105.6947 cm^3
• 极化性: 35.87195 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3