N-[2-(diethylamino)ethyl]-N-ethyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 349459
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H39N5O2/c1-5-11-28-21-10-9-19(26(8-4)13-12-25(6-2)7-3)18-20(21)22(24-28)23(29)27-14-16-30-17-15-27/h5,19H,1,6-18H2,2-4H3
• InChIKey: GMSSLRVFYMPNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[1-allyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5822817
• LogD (pH = 7.4): -0.12608287
• Log P: 2.2251422
• 摩尔折射率: 134.8733 cm^3
• 极化性: 46.856308 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.13
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6