3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 369685
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(cc(c2c1cccc2)CNCCc1c2c(n[nH]1)CCCC2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H27N5O/c22-21(27)10-12-26-14-15(16-5-2-4-8-20(16)26)13-23-11-9-19-17-6-1-3-7-18(17)24-25-19/h2,4-5,8,14,23H,1,3,6-7,9-13H2,(H2,22,27)(H,24,25)
• InChIKey: ODWSVPHTFHYCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.024515
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1142093
• LogD (pH = 7.4): -0.29255852
• Log P: 2.0968742
• 摩尔折射率: 107.9967 cm^3
• 极化性: 42.125343 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 8