3-{3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 338654
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(cc(c2c1cccc2)CNCc1n[nH]c2c1CCCCC2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H27N5O/c22-21(27)10-11-26-14-15(16-6-4-5-9-20(16)26)12-23-13-19-17-7-2-1-3-8-18(17)24-25-19/h4-6,9,14,23H,1-3,7-8,10-13H2,(H2,22,27)(H,24,25)
• InChIKey: NIOAZPBRTVKTLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387517
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09153337
• LogD (pH = 7.4): 1.8248967
• Log P: 2.5331316
• 摩尔折射率: 107.7879 cm^3
• 极化性: 42.204887 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7