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

• ChemBase编号: 628369
• 分子式: C25H41N5O2
• 平均质量: 443.62534
• 单一同位素质量: 443.32602558
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCOCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H41N5O2/c1-2-11-30-22-8-7-20(18-21(22)23(27-30)24(31)28-12-5-6-13-28)26-19-25(9-3-4-10-25)29-14-16-32-17-15-29/h20,26H,2-19H2,1H3
• InChIKey: VGFOPNVXBMVSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1-propyl-3-(1-pyrrolidinylcarbonyl)-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): -0.8661511
• LogD (pH = 7.4): 0.29364905
• Log P: 2.604019
• 摩尔折射率: 139.2865 cm^3
• 极化性: 49.246487 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.03
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5