N-(cyclopropylmethyl)-1-methyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 714570
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCSCC1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CC1CC1
• InChI: InChI=1S/C20H32N4OS/c1-3-8-24(14-15-4-5-15)16-6-7-18-17(13-16)19(21-22(18)2)20(25)23-9-11-26-12-10-23/h15-16H,3-14H2,1-2H3
• InChIKey: LTLUSRADAOWELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-methyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-methyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-methyl-N-propyl-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): -0.8242251
• LogD (pH = 7.4): 0.001241767
• Log P: 2.6443908
• 摩尔折射率: 120.9459 cm^3
• 极化性: 41.608723 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: 2.11
• LOG S: -3.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4