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

• ChemBase编号: 762299
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1ccco1
• InChI: InChI=1S/C19H26N4O2S/c1-21(13-15-4-3-9-25-15)14-5-6-17-16(12-14)18(20-22(17)2)19(24)23-7-10-26-11-8-23/h3-4,9,14H,5-8,10-13H2,1-2H3
• InChIKey: XUTQPWRUGDXOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-N,1-dimethyl-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): -1.1304218
• LogD (pH = 7.4): 0.6154429
• Log P: 1.7692031
• 摩尔折射率: 116.7348 cm^3
• 极化性: 39.601913 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.47
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4