1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 398678
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CC=C(CC1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N4O/c1-2-29-23-11-10-21(18-22(23)24(26-29)25(30)28-14-6-7-15-28)27-16-12-20(13-17-27)19-8-4-3-5-9-19/h3-5,8-9,12,21H,2,6-7,10-11,13-18H2,1H3
• InChIKey: DVMZLFMHBYPJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82704705
• LogD (pH = 7.4): 2.5987208
• Log P: 3.5461805
• 摩尔折射率: 134.1424 cm^3
• 极化性: 46.13511 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.94
• LOG S: -5.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3