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

• ChemBase编号: 689816
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-5-10-27-20-9-8-18(24(4)11-12-25(6-2)7-3)17-19(20)21(23-27)22(28)26-13-15-29-16-14-26/h5,18H,1,6-17H2,2-4H3
• InChIKey: LCFBVIRIXZUZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-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-methyl-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'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7772413
• LogD (pH = 7.4): -0.43438384
• Log P: 1.8683343
• 摩尔折射率: 130.1247 cm^3
• 极化性: 45.015385 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6