N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 610121
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1n(c2c(c1CNC(=O)c1cc(Cn3nccc3)ccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cccc(c1)Cn1cccn1)nn2C
• InChI: InChI=1S/C21H21N5O/c1-15-7-8-20-18(11-15)19(24-25(20)2)13-22-21(27)17-6-3-5-16(12-17)14-26-10-4-9-23-26/h3-12H,13-14H2,1-2H3,(H,22,27)
• InChIKey: LZUQAFJWBVTZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.711002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.96587
• LogD (pH = 7.4): 2.965998
• Log P: 2.9659996
• 摩尔折射率: 127.9118 cm^3
• 极化性: 40.597736 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5