{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 493366
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C20H27N5/c1-13-9-10-17-20(14(13)2)22-19(21-17)12-25(3)11-18-15-7-5-4-6-8-16(15)23-24-18/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: BNHWTRGMNRCZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.074112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3775527
• LogD (pH = 7.4): 4.051176
• Log P: 4.0719557
• 摩尔折射率: 102.8131 cm^3
• 极化性: 39.97394 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.88
• LOG S: -3.97
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4