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

• ChemBase编号: 675358
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c([nH]1)cccc3)CC2)C)N1CCCCC1
• InChI: InChI=1S/C23H29N5O/c1-27-21-10-9-17(24-15-18-13-16-7-3-4-8-20(16)25-18)14-19(21)22(26-27)23(29)28-11-5-2-6-12-28/h3-4,7-8,13,17,24-25H,2,5-6,9-12,14-15H2,1H3
• InChIKey: VJDLLRFMILUCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(1-piperidinylcarbonyl)-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): -0.24061775
• LogD (pH = 7.4): 1.1672168
• Log P: 2.833879
• 摩尔折射率: 126.7951 cm^3
• 极化性: 44.869698 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -5.71
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4