3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 444463
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n1c(NC(=O)c2cc(CN(Cc3n[nH]c4c3CCCCC4)C)ccc2)cnn1C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cccc(c1)C(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C21H27N7O/c1-27(14-19-17-9-4-3-5-10-18(17)24-25-19)13-15-7-6-8-16(11-15)21(29)23-20-12-22-28(2)26-20/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,24,25)(H,23,26,29)
• InChIKey: AGHXUOBOAPIBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-N-(2-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.6225605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0510821
• LogD (pH = 7.4): 3.0684865
• Log P: 3.1241903
• 摩尔折射率: 128.1722 cm^3
• 极化性: 42.392963 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 2.25
• LOG S: -3.99
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6