4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 408362
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2n[nH]c3c2CCCC3)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H25N5O/c1-14-12-15(2)26(24-14)17-10-8-16(9-11-17)21(27)25(3)13-20-18-6-4-5-7-19(18)22-23-20/h8-12H,4-7,13H2,1-3H3,(H,22,23)
• InChIKey: IYOXIPADABIBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0130386
• LogD (pH = 7.4): 3.0144472
• Log P: 3.014465
• 摩尔折射率: 108.3242 cm^3
• 极化性: 40.32275 Å^3
• 极化表面积: 66.81 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: 2.81
• LOG S: -4.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4