1-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 689477
• 分子式: C26H43N5O2
• 平均质量: 457.65192
• 单一同位素质量: 457.34167564
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCCCC1)N1CCOCC1)C)N1CCCCC1
• InChI: InChI=1S/C26H43N5O2/c1-29-23-10-9-21(19-22(23)24(28-29)25(32)30-13-7-4-8-14-30)27-20-26(11-5-2-3-6-12-26)31-15-17-33-18-16-31/h21,27H,2-20H2,1H3
• InChIKey: QBSQXERCHWXJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.665266
• LogD (pH = 7.4): 0.7353766
• Log P: 3.0583947
• 摩尔折射率: 143.8169 cm^3
• 极化性: 51.087006 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.68
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5