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

• ChemBase编号: 776433
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN(CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN(CC)CC)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-4-10-26-19-8-7-17(22-9-11-24(5-2)6-3)16-18(19)20(23-26)21(27)25-12-14-28-15-13-25/h4,17,22H,1,5-16H2,2-3H3
• InChIKey: YWXPQYFFLWMBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2037637
• LogD (pH = 7.4): -0.7850897
• Log P: 1.4852864
• 摩尔折射率: 124.83 cm^3
• 极化性: 43.17493 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.14
• LOG S: -2.3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6