5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 641164
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H25N7O/c1-12-8-13(2)26(24-12)10-14-9-17(22-20-14)19(27)25(3)11-18-15-6-4-5-7-16(15)21-23-18/h8-9H,4-7,10-11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: ZZSOWGDSODRMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6881083
• LogD (pH = 7.4): 1.6828914
• Log P: 1.6910152
• 摩尔折射率: 116.6714 cm^3
• 极化性: 38.257786 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 1.16
• LOG S: -5.88
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5