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

• ChemBase编号: 851392
• 分子式: C25H41N5O3
• 平均质量: 459.62474
• 单一同位素质量: 459.3209402
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCOCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H41N5O3/c1-2-9-30-22-6-5-20(18-21(22)23(27-30)24(31)28-10-14-32-15-11-28)26-19-25(7-3-4-8-25)29-12-16-33-17-13-29/h20,26H,2-19H2,1H3
• InChIKey: YNEWXNXRKRUUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4904457
• LogD (pH = 7.4): -0.33061808
• Log P: 1.9797211
• 摩尔折射率: 140.82 cm^3
• 极化性: 49.950447 Å^3
• 极化表面积: 71.86 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5