N-(1H-indol-2-ylmethyl)-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 387907
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N5O/c1-2-11-29-22-10-9-18(25-16-19-14-17-7-3-4-8-21(17)26-19)15-20(22)23(27-29)24(30)28-12-5-6-13-28/h3-4,7-8,14,18,25-26H,2,5-6,9-13,15-16H2,1H3
• InChIKey: SSVAGPINIDROOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1H-indol-2-ylmethyl)-1-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• Acid pKa: 15.665768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1947332
• LogD (pH = 7.4): 1.6037308
• Log P: 3.2686405
• 摩尔折射率: 131.4667 cm^3
• 极化性: 46.714 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.04
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4