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

• ChemBase编号: 367788
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H28N4O2S/c1-3-8-25-19-7-6-16(23(2)15-17-5-4-11-27-17)14-18(19)20(22-25)21(26)24-9-12-28-13-10-24/h3-5,11,16H,1,6-10,12-15H2,2H3
• InChIKey: NLNBDYLVNJOGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-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)-N-methyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-furylmethyl)-N-methyl-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): -0.39484602
• LogD (pH = 7.4): 1.3520283
• Log P: 2.5004528
• 摩尔折射率: 125.8975 cm^3
• 极化性: 43.112198 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.99
• LOG S: -3.87
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6