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

• ChemBase编号: 473531
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1occc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-7-24-18-6-5-15(21-14-16-4-3-10-26-16)13-17(18)19(22-24)20(25)23-8-11-27-12-9-23/h2-4,10,15,21H,1,5-9,11-14H2
• InChIKey: CWQIJQSZNYCBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-furylmethyl)-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: 1
• LogD (pH = 5.5): -0.48347896
• LogD (pH = 7.4): 1.2443578
• Log P: 2.117405
• 摩尔折射率: 120.6028 cm^3
• 极化性: 41.273514 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.31
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6