N-cyclopropyl-N-(1H-indol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 711496
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cc2n(n1)cccn2
• InChI: InChI=1S/C19H17N5O/c25-19(17-11-18-21-7-1-9-24(18)22-17)23(15-3-4-15)12-13-2-5-16-14(10-13)6-8-20-16/h1-2,5-11,15,20H,3-4,12H2
• InChIKey: DWZUVBIQXKZCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6256146
• LogD (pH = 7.4): 2.6256151
• Log P: 2.6256151
• 摩尔折射率: 105.1837 cm^3
• 极化性: 36.658646 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.6
• LOG S: -3.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4