N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 863066
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1nncn1C
• InChI: InChI=1S/C13H14N6O/c1-18(7-11-16-14-8-19(11)2)13(20)12-9-5-3-4-6-10(9)15-17-12/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: NDOOSAWXEVYAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.194242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.077589385
• LogD (pH = 7.4): -0.07813707
• Log P: -0.07745561
• 摩尔折射率: 76.5802 cm^3
• 极化性: 28.460697 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3