N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 326981
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H21N7O/c1-10(2)15-7-14(20-17-18-9-19-24(15)17)16(25)23(3)8-12-6-13(22-21-12)11-4-5-11/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)
• InChIKey: MOVWPCWWFHDAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7167897
• LogD (pH = 7.4): 1.7169099
• Log P: 1.7169116
• 摩尔折射率: 106.3709 cm^3
• 极化性: 34.64714 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5