1-[4-(1H-pyrazol-1-yl)phenyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 842821
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: n1[nH]c(c2c1CCCC2)CCNC1CCN(c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: C(Cc1[nH]nc2c1CCCC2)NC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H30N6/c1-2-5-22-21(4-1)23(27-26-22)10-14-24-18-11-16-28(17-12-18)19-6-8-20(9-7-19)29-15-3-13-25-29/h3,6-9,13,15,18,24H,1-2,4-5,10-12,14,16-17H2,(H,26,27)
• InChIKey: KEUBJKLXTVTSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-1-yl)phenyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(pyrazol-1-yl)phenyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(1H-pyrazol-1-yl)phenyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.170488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19873531
• LogD (pH = 7.4): 0.6576554
• Log P: 3.1456544
• 摩尔折射率: 119.106 cm^3
• 极化性: 45.043808 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.64
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6