N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 638586
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1nc(n2cnnc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cccc(n2)n2cnnc2)CC1
• InChI: InChI=1S/C18H21N7O/c1-13-8-14(2)25(23-13)10-18(6-7-18)9-19-17(26)15-4-3-5-16(22-15)24-11-20-21-12-24/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,19,26)
• InChIKey: JPILKXKYDBMLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.978709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73820657
• LogD (pH = 7.4): 0.74129236
• Log P: 0.7413318
• 摩尔折射率: 120.5384 cm^3
• 极化性: 36.24245 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.13
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6