N,N-diethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 782726
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-4-9-23-17-8-7-15(21(5-2)6-3)14-16(17)18(20-23)19(24)22-10-12-25-13-11-22/h4,15H,1,5-14H2,2-3H3
• InChIKey: KFUAXWHBFLYVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N-diethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N,N-diethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93525684
• LogD (pH = 7.4): 0.40710294
• Log P: 2.429349
• 摩尔折射率: 118.3912 cm^3
• 极化性: 40.332394 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3